Np mrd loader

Showing NP-Card for 5,5-dimethyl-4h-1,3-oxazole-2-thiol (NP0325863)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2022-09-12 06:56:56 UTC
Updated at2022-09-12 06:56:56 UTC
NP-MRD IDNP0325863
Secondary Accession NumbersNone
Natural Product Identification
Common Name5,5-dimethyl-4h-1,3-oxazole-2-thiol
Description5,5-Dimethyl-4,5-dihydro-1,3-oxazole-2-thiol belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds. 5,5-dimethyl-4h-1,3-oxazole-2-thiol is found in Limnanthes alba, Moringa stenopetala and Reseda alba. 5,5-Dimethyl-4,5-dihydro-1,3-oxazole-2-thiol is a very weakly acidic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0325863 (5,5-dimethyl-4h-1,3-oxazole-2-thiol)


  Mrv1533004171513062D          

  8  8  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
Download

3D MOL for NP0325863 (5,5-dimethyl-4h-1,3-oxazole-2-thiol)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.5058   -0.7563    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    0.0474    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    1.3989   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -0.7540   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -0.5970   -0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.2284    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    0.9885    1.2754 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    0.2304    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -1.8372    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -0.3597    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -0.6777    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647    1.4882   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076    1.5041   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    2.2282    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -1.8088   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.2829   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -1.0407   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
M  END
Download

3D SDF for NP0325863 (5,5-dimethyl-4h-1,3-oxazole-2-thiol)


  Mrv1533004171513062D          

  8  8  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CNC(=S)O1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NOS/c1-5(2)3-6-4(8)7-5/h3H2,1-2H3,(H,6,8)

> <INCHI_KEY>
KQFUFUCGYCUHEV-UHFFFAOYSA-N

> <FORMULA>
C5H9NOS

> <MOLECULAR_WEIGHT>
131.19

> <EXACT_MASS>
131.040485088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.7385471906907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5-dimethyl-1,3-oxazolidine-2-thione

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.2281752076666668

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.655335001659584

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
36.0651

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5-dimethyl-1,3-oxazolidine-2-thione

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0325863 (5,5-dimethyl-4h-1,3-oxazole-2-thiol)

Download
PDB for NP0325863 (5,5-dimethyl-4h-1,3-oxazole-2-thiol)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -0.615  -1.536   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

Download
3D PDB for NP0325863 (5,5-dimethyl-4h-1,3-oxazole-2-thiol)
Download
SMILES for NP0325863 (5,5-dimethyl-4h-1,3-oxazole-2-thiol)
CC1(C)CNC(=S)O1
Download
INCHI for NP0325863 (5,5-dimethyl-4h-1,3-oxazole-2-thiol)
InChI=1S/C5H9NOS/c1-5(2)3-6-4(8)7-5/h3H2,1-2H3,(H,6,8)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC5H9NOS
Average Mass131.1900 Da
Monoisotopic Mass131.04049 Da
IUPAC Name5,5-dimethyl-1,3-oxazolidine-2-thione
Traditional Name5,5-dimethyl-1,3-oxazolidine-2-thione
CAS Registry NumberNot Available
SMILES
CC1(C)CNC(=S)O1
InChI Identifier
InChI=1S/C5H9NOS/c1-5(2)3-6-4(8)7-5/h3H2,1-2H3,(H,6,8)
InChI KeyKQFUFUCGYCUHEV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Limnanthes albaLOTUS Database
Moringa stenopetalaLOTUS Database
Reseda albaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzolidines  
Sub ClassOxazolidines  
Direct ParentOxazolidines  
Alternative Parents
Substituents
  • Thiocarbamic acid ester
    • 

  • Oxazolidine
    • 

  • Thiocarbamic acid derivative
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.45ALOGPS
logP1.23ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area21.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.07 m³·mol⁻¹ChemAxon
Polarizability13.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound96542  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]