| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:03:11 UTC |
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| Update Date | 2020-06-04 20:44:37 UTC |
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| BMDB ID | BMDB0003227 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Methanethiol |
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| Description | Methanethiol, also known as methylmercaptan or CH3SH, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Methanethiol exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Methanethiol exists in all living species, ranging from bacteria to humans. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Methylmercaptan | ChEBI | | CH3SH | HMDB | | Mercaptan methylique | HMDB | | Mercaptomethane | HMDB | | Methanethiole | HMDB | | Methanthiol | HMDB | | Methvtiolo | HMDB | | Methyl mercaptan | HMDB | | Methyl sulfhydrate | HMDB | | Methyl thioalcohol | HMDB | | Methylmercaptaan | HMDB | | Metilmercaptano | HMDB | | Thiomethane | HMDB | | Thiomethanol | HMDB | | Methylmercaptan, lead (2+) salt | MeSH, HMDB | | Methanethiolate | MeSH, HMDB | | Methylmercaptan, sodium salt | MeSH, HMDB | | Methylmercaptan, mercury (2+) salt | MeSH, HMDB |
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| Chemical Formula | CH4S |
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| Average Molecular Weight | 48.107 |
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| Monoisotopic Molecular Weight | 48.003370818 |
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| IUPAC Name | methanethiol |
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| Traditional Name | methanethiol |
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| CAS Registry Number | 74-93-1 |
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| SMILES | CS |
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| InChI Identifier | InChI=1S/CH4S/c1-2/h2H,1H3 |
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| InChI Key | LSDPWZHWYPCBBB-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 | |
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| Ontology |
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| Status | Detected and Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Liquid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | -123 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 15.4 mg/mL at 25 °C | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9000000000-8d72d46dca582778b7e5 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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| LC-MS/MS | LC-MS/MS Spectrum - QqQ 7V, positive | splash10-0002-9000000000-d9ea435a547323998051 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000000-d6688241d1bd9d04eb37 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-d6688241d1bd9d04eb37 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-d6688241d1bd9d04eb37 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-56912dcbda83e96bbb38 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-56912dcbda83e96bbb38 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-56912dcbda83e96bbb38 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000000-ff79e6fa0d49e599887c | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-ff79e6fa0d49e599887c | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-ff79e6fa0d49e599887c | View in MoNA |
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| MS | Mass Spectrum (Electron Ionization) | splash10-0002-9000000000-53d9f1ccbdb100d7320d | View in MoNA |
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| 1D NMR | 1H NMR Spectrum (1D, 300 MHz, benzene, experimental) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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