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 17:32:06 UTC |
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Update Date | 2023-02-21 17:19:03 UTC |
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HMDB ID | HMDB0029694 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | S-Methyl benzenecarbothioate |
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Description | S-Methyl benzenecarbothioate belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. S-Methyl benzenecarbothioate is a cabbage, garlic, and potato tasting compound. Based on a literature review very few articles have been published on S-Methyl benzenecarbothioate. |
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Structure | InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 |
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Synonyms | Value | Source |
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S-Methyl benzenecarbothioic acid | Generator | (S)-Methyl thiobenzoate | HMDB | Benzenecarbothioic acid, S-methyl ester | HMDB | Benzoic acid, thio-, S-methyl ester | HMDB | Methyl thiobenzoate | HMDB | S-Ethyl benzothioate | HMDB | S-Methyl benzothioate | HMDB | S-Methyl thiobenzoate | HMDB | Thiobenzoic acid S-methyl ester | HMDB | (Methylsulphanyl)(phenyl)methanone | Generator |
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Chemical Formula | C8H8OS |
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Average Molecular Weight | 152.214 |
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Monoisotopic Molecular Weight | 152.029585568 |
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IUPAC Name | (methylsulfanyl)(phenyl)methanone |
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Traditional Name | (methylsulfanyl)(phenyl)methanone |
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CAS Registry Number | 5925-68-8 |
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SMILES | CSC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 |
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InChI Key | RQVWTMCUTHKGCM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - Thiobenzoic acid or derivatives
- Benzoic acid or derivatives
- Benzoyl
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 IndicesUnderivatized |
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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 - S-Methyl benzenecarbothioate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-5900000000-5e9dc6a059c7a12d9ef3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-Methyl benzenecarbothioate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-Methyl benzenecarbothioate 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 - S-Methyl benzenecarbothioate 10V, Positive-QTOF | splash10-0udi-0900000000-521ea12724dd962af6b3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Methyl benzenecarbothioate 20V, Positive-QTOF | splash10-0zfr-0900000000-36b0cf6c02124779321e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Methyl benzenecarbothioate 40V, Positive-QTOF | splash10-0a4j-8900000000-27f4f7a453d39d167cf3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Methyl benzenecarbothioate 10V, Negative-QTOF | splash10-0udj-4900000000-3fdcfe6b902f9c6790ae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Methyl benzenecarbothioate 20V, Negative-QTOF | splash10-0udi-3900000000-2e40d5a9919b76d00c45 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Methyl benzenecarbothioate 40V, Negative-QTOF | splash10-0f6t-9700000000-2d5ff1223ff37153d328 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Methyl benzenecarbothioate 10V, Positive-QTOF | splash10-0a4i-0900000000-fd577a59deb3d03b5d9f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Methyl benzenecarbothioate 20V, Positive-QTOF | splash10-0a4i-1900000000-b5939739441e7cc5d91f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Methyl benzenecarbothioate 40V, Positive-QTOF | splash10-0kdi-9200000000-04dcc7209a14e11f8c67 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Methyl benzenecarbothioate 10V, Negative-QTOF | splash10-0udi-6900000000-5c17e35c6be9d4ccb745 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Methyl benzenecarbothioate 20V, Negative-QTOF | splash10-0002-9200000000-b8757edf2561156be1e3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Methyl benzenecarbothioate 40V, Negative-QTOF | splash10-002b-9000000000-89c1c99ef030e503d059 | 2021-09-22 | 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]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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