Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:44:57 UTC |
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Update Date | 2023-02-21 17:21:13 UTC |
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HMDB ID | HMDB0031707 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,2-Ethanedithiol |
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Description | 1,2-Ethanedithiol is found in animal foods. 1,2-Ethanedithiol is present in cooked chicken and beef. 1,2-Ethanedithiol is a flavouring ingredient.1,2-Ethanedithiol is an odorous, colorless liquid with the formula C2H4(SH)2. It has a very characteristic odour which is compared by many people to rotten cabbage. It is a common building block in organic synthesis and an excellent ligand for metal ions |
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Structure | InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2 |
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Synonyms | Value | Source |
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2-Mercaptoethanol disulfide | MeSH | BisEDT | MeSH | Bismuth ethanedithiol | MeSH | Ethandithiol | MeSH | Ethanedithiol | MeSH | 1,2-Dimercaptoethane | HMDB | 1,2-Dithiol ethane | HMDB | 1,2-Ethanethiol | HMDB | alpha-Ethylene dimercaptan | HMDB | dithio-Ethylene glycol | HMDB | Dithioethylene glycol | HMDB | Ethylene dimercaptan | HMDB | Ethylene dithioglycol | HMDB | Ethylene mercaptan | HMDB | Ethylenedimercaptan | HMDB | Ethylenedithiol | HMDB | FEMA 3484 | HMDB | 1,2-Ethanedithiol | MeSH |
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Chemical Formula | C2H6S2 |
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Average Molecular Weight | 94.199 |
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Monoisotopic Molecular Weight | 93.991091572 |
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IUPAC Name | ethane-1,2-dithiol |
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Traditional Name | 1,2-ethanedithiol |
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CAS Registry Number | 540-63-6 |
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SMILES | SCCS |
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InChI Identifier | InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2 |
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InChI Key | VYMPLPIFKRHAAC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thiols |
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Sub Class | Alkylthiols |
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Direct Parent | Alkylthiols |
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Alternative Parents | |
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Substituents | - Alkylthiol
- 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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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1,2-Ethanedithiol | SCCS | 1327.6 | Standard polar | 33892256 | 1,2-Ethanedithiol | SCCS | 787.2 | Standard non polar | 33892256 | 1,2-Ethanedithiol | SCCS | 820.4 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,2-Ethanedithiol,1TMS,isomer #1 | C[Si](C)(C)SCCS | 1132.5 | Semi standard non polar | 33892256 | 1,2-Ethanedithiol,1TMS,isomer #1 | C[Si](C)(C)SCCS | 1010.8 | Standard non polar | 33892256 | 1,2-Ethanedithiol,2TMS,isomer #1 | C[Si](C)(C)SCCS[Si](C)(C)C | 1287.0 | Semi standard non polar | 33892256 | 1,2-Ethanedithiol,2TMS,isomer #1 | C[Si](C)(C)SCCS[Si](C)(C)C | 1266.6 | Standard non polar | 33892256 | 1,2-Ethanedithiol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCCS | 1327.6 | Semi standard non polar | 33892256 | 1,2-Ethanedithiol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCCS | 1273.4 | Standard non polar | 33892256 | 1,2-Ethanedithiol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCCS[Si](C)(C)C(C)(C)C | 1776.3 | Semi standard non polar | 33892256 | 1,2-Ethanedithiol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SCCS[Si](C)(C)C(C)(C)C | 1698.3 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Ethanedithiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03dm-9000000000-18bda6a93d731e127ed1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Ethanedithiol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Ethanedithiol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 10V, Positive-QTOF | splash10-0006-9000000000-18a5d53f9d36c5313c72 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 20V, Positive-QTOF | splash10-0006-9000000000-5683ee6b1828efe6b3ae | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 40V, Positive-QTOF | splash10-01t9-9000000000-310aeddd8b40b061fd53 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 10V, Negative-QTOF | splash10-0006-9000000000-47a5b5c455d0a9598afc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 20V, Negative-QTOF | splash10-0006-9000000000-e08a12406b9115cdad0e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 40V, Negative-QTOF | splash10-000x-9000000000-c9c81a09a5a71d8bf377 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 10V, Negative-QTOF | splash10-0006-9000000000-642eedb5c952fb3a6a6a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 20V, Negative-QTOF | splash10-0a4i-9000000000-2c9f9674551d8a811c8e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 40V, Negative-QTOF | splash10-052f-9000000000-01d79fe4fb934eefcce6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 10V, Positive-QTOF | splash10-03di-9000000000-8220f6670e20d4bfbf5a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 20V, Positive-QTOF | splash10-03di-9000000000-ff9c437be9955d96c16e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 40V, Positive-QTOF | splash10-03di-9000000000-010b19c0a4bc13e42e2b | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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