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 17:44:31 UTC |
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Update Date | 2023-02-21 17:21:03 UTC |
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HMDB ID | HMDB0031631 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,2-Propanedithiol |
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Description | 1,2-Propanedithiol, also known as 1,2-dimercaptopropane, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on 1,2-Propanedithiol. |
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Structure | InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3 |
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Synonyms | Value | Source |
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1,2-Dimercaptopropane | MeSH | 1,2-Dithiolpropane | HMDB | 1,2-Propanedithiol-propylene dimercaptan | HMDB | 1-Methyl-1,2-ethanedithiol | HMDB | 2,3-Dimercaptopropane | HMDB | Dithiopropylene glycol | HMDB | FEMA 3520 | HMDB | Propane-1,2-dithiol | HMDB | Propylene dithioglycol | HMDB | 1,2-Propanedithiol | MeSH |
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Chemical Formula | C3H8S2 |
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Average Molecular Weight | 108.226 |
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Monoisotopic Molecular Weight | 108.006741636 |
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IUPAC Name | propane-1,2-dithiol |
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Traditional Name | 1,2-propanedithiol |
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CAS Registry Number | 814-67-5 |
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SMILES | CC(S)CS |
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InChI Identifier | InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3 |
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InChI Key | YGKHJWTVMIMEPQ-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 | Not Available |
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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 | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,2-Propanedithiol,1TMS,isomer #1 | CC(CS)S[Si](C)(C)C | 1123.7 | Semi standard non polar | 33892256 | 1,2-Propanedithiol,1TMS,isomer #1 | CC(CS)S[Si](C)(C)C | 1047.4 | Standard non polar | 33892256 | 1,2-Propanedithiol,1TMS,isomer #2 | CC(S)CS[Si](C)(C)C | 1134.0 | Semi standard non polar | 33892256 | 1,2-Propanedithiol,1TMS,isomer #2 | CC(S)CS[Si](C)(C)C | 1054.9 | Standard non polar | 33892256 | 1,2-Propanedithiol,2TMS,isomer #1 | CC(CS[Si](C)(C)C)S[Si](C)(C)C | 1288.8 | Semi standard non polar | 33892256 | 1,2-Propanedithiol,2TMS,isomer #1 | CC(CS[Si](C)(C)C)S[Si](C)(C)C | 1283.2 | Standard non polar | 33892256 | 1,2-Propanedithiol,1TBDMS,isomer #1 | CC(CS)S[Si](C)(C)C(C)(C)C | 1345.8 | Semi standard non polar | 33892256 | 1,2-Propanedithiol,1TBDMS,isomer #1 | CC(CS)S[Si](C)(C)C(C)(C)C | 1291.2 | Standard non polar | 33892256 | 1,2-Propanedithiol,1TBDMS,isomer #2 | CC(S)CS[Si](C)(C)C(C)(C)C | 1340.9 | Semi standard non polar | 33892256 | 1,2-Propanedithiol,1TBDMS,isomer #2 | CC(S)CS[Si](C)(C)C(C)(C)C | 1308.3 | Standard non polar | 33892256 | 1,2-Propanedithiol,2TBDMS,isomer #1 | CC(CS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C | 1787.5 | Semi standard non polar | 33892256 | 1,2-Propanedithiol,2TBDMS,isomer #1 | CC(CS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C | 1749.7 | 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-Propanedithiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9000000000-25f5e855e5632e268693 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Propanedithiol 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-Propanedithiol 10V, Positive-QTOF | splash10-0a4i-5900000000-bbf122f5bd433aec7368 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 20V, Positive-QTOF | splash10-0a6r-8900000000-06748d52e6e524c6fa24 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 40V, Positive-QTOF | splash10-054o-9000000000-15cec229e584131abb30 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 10V, Negative-QTOF | splash10-0ac0-9400000000-9faecb119f7bdcc21a87 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 20V, Negative-QTOF | splash10-05gi-9300000000-62c219c7a5b644d70153 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 40V, Negative-QTOF | splash10-0089-9000000000-eda578ca0dca4b1134a9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 10V, Negative-QTOF | splash10-0a4i-2900000000-7ddc17c6851e02d27eeb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 20V, Negative-QTOF | splash10-05fr-9800000000-0cd89ffe6091ed905f9e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 40V, Negative-QTOF | splash10-0a4i-9600000000-6e89986938c67df91bd7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 10V, Positive-QTOF | splash10-0a6r-8900000000-21dd2efe1f01d846e800 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 20V, Positive-QTOF | splash10-004i-9100000000-a1b3c0d2a9a827643b98 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 40V, Positive-QTOF | splash10-002g-9000000000-6f47292441fe9057d7de | 2021-09-25 | 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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