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 17:44:54 UTC |
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Update Date | 2023-02-21 17:21:12 UTC |
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HMDB ID | HMDB0031699 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | S-(3-Methyl-2-butenyl) 2-methylpropanethioate |
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Description | S-(3-Methyl-2-butenyl) 2-methylpropanethioate, also known as S-prenyl thioisobutyrate, belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). Based on a literature review very few articles have been published on S-(3-Methyl-2-butenyl) 2-methylpropanethioate. |
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Structure | InChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3 |
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Synonyms | Value | Source |
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S-(3-Methyl-2-butenyl) 2-methylpropanethioic acid | Generator | S-Prenyl thioisobutyrate | HMDB | 2-Methyl-1-[(3-methylbut-2-en-1-yl)sulphanyl]propan-1-one | HMDB |
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Chemical Formula | C9H16OS |
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Average Molecular Weight | 172.288 |
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Monoisotopic Molecular Weight | 172.092185824 |
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IUPAC Name | 2-methyl-1-[(3-methylbut-2-en-1-yl)sulfanyl]propan-1-one |
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Traditional Name | 2-methyl-1-[(3-methylbut-2-en-1-yl)sulfanyl]propan-1-one |
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CAS Registry Number | 53626-94-1 |
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SMILES | CC(C)C(=O)SCC=C(C)C |
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InChI Identifier | InChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3 |
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InChI Key | GZNOAIURTRJISH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Thiocarboxylic acids and derivatives |
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Sub Class | Thioesters |
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Direct Parent | Thioesters |
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Alternative Parents | |
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Substituents | - Carbothioic s-ester
- Thiocarboxylic acid ester
- Sulfenyl compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- 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 | Not Available |
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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 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-(3-Methyl-2-butenyl) 2-methylpropanethioate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-9200000000-e1c51dee87bcb6cabd39 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 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-(3-Methyl-2-butenyl) 2-methylpropanethioate 10V, Positive-QTOF | splash10-0fk9-3900000000-ac8df960bec2ef41e4d5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 20V, Positive-QTOF | splash10-01b9-9300000000-94174f66ffb9a20a9c2c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 40V, Positive-QTOF | splash10-0gbc-9100000000-fe440921078bb3cfa260 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 10V, Negative-QTOF | splash10-0v4i-3900000000-45f3944827aee7ce5599 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 20V, Negative-QTOF | splash10-0gb9-7900000000-a4906df48a0957252368 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 40V, Negative-QTOF | splash10-014i-9100000000-43403c38b7812ab60926 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 10V, Positive-QTOF | splash10-0gi3-9600000000-9a413b999ae8586840d8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 20V, Positive-QTOF | splash10-01b9-9000000000-88a02485e7fb804f48b1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 40V, Positive-QTOF | splash10-05mo-9000000000-a9ca438364bad3eed680 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 10V, Negative-QTOF | splash10-0udi-0900000000-fb50c2725b07e45ce4c4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 20V, Negative-QTOF | splash10-0udi-6900000000-fefdbed65413277ed7e8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-(3-Methyl-2-butenyl) 2-methylpropanethioate 40V, Negative-QTOF | splash10-0udi-8900000000-24a7373c4f5c5303ad56 | 2021-09-24 | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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