Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:21:03 UTC |
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Updated at | 2022-09-11 03:21:03 UTC |
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NP-MRD ID | NP0309056 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-methanesulfinyl-1-[(2-methanesulfinylbutyl)disulfanyl]butane |
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Description | 2-Methanesulfinyl-1-[(2-methanesulfinylbutyl)disulfanyl]butane belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 2-methanesulfinyl-1-[(2-methanesulfinylbutyl)disulfanyl]butane is found in Allium cepa. Based on a literature review very few articles have been published on 2-methanesulfinyl-1-[(2-methanesulfinylbutyl)disulfanyl]butane. |
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Structure | CCC(CSSCC(CC)[S+](C)[O-])[S+](C)[O-] InChI=1S/C10H22O2S4/c1-5-9(15(3)11)7-13-14-8-10(6-2)16(4)12/h9-10H,5-8H2,1-4H3 |
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Synonyms | Value | Source |
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2-Methanesulphinyl-1-[(2-methanesulphinylbutyl)disulphanyl]butane | Generator |
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Chemical Formula | C10H22O2S4 |
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Average Mass | 302.5200 Da |
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Monoisotopic Mass | 302.05026 Da |
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IUPAC Name | 2-methanesulfinyl-1-[(2-methanesulfinylbutyl)disulfanyl]butane |
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Traditional Name | 2-methanesulfinyl-1-[(2-methanesulfinylbutyl)disulfanyl]butane |
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CAS Registry Number | Not Available |
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SMILES | CCC(CSSCC(CC)[S+](C)[O-])[S+](C)[O-] |
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InChI Identifier | InChI=1S/C10H22O2S4/c1-5-9(15(3)11)7-13-14-8-10(6-2)16(4)12/h9-10H,5-8H2,1-4H3 |
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InChI Key | MKPPGCBFNLOWSD-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Sulfoxides |
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Sub Class | Not Available |
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Direct Parent | Sulfoxides |
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Alternative Parents | |
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Substituents | - Dialkyldisulfide
- Sulfoxide
- Organic disulfide
- Sulfenyl compound
- Sulfinyl compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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