Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:41:47 UTC |
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Update Date | 2023-02-21 17:20:09 UTC |
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HMDB ID | HMDB0031238 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ethyl methyl sulfide |
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Description | Ethyl methyl sulfide belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Ethyl methyl sulfide is a cabbage, citrus, and coffee tasting compound. Ethyl methyl sulfide has been detected, but not quantified in, several different foods, such as evergreen blackberries (Rubus laciniatus), garden onions (Allium cepa), arabica coffees (Coffea arabica), coffee and coffee products, and green onion. This could make ethyl methyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl methyl sulfide. |
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Structure | InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3 |
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Synonyms | Value | Source |
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Ethyl methyl sulphide | Generator | Ethylmethyl sulfide | MeSH | (methylthio)Ethane, 9ci | HMDB | 1-(Methylsulfanyl)ethane | HMDB | 2-Thiabutane | HMDB | FEMA 3860 | HMDB | Methyl ethyl sulfide | HMDB | Methyl ethyl sulphide | HMDB | Methyl thioether | HMDB | Sulfide, ethyl methyl | HMDB | (Methylsulphanyl)ethane | Generator |
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Chemical Formula | C3H8S |
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Average Molecular Weight | 76.161 |
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Monoisotopic Molecular Weight | 76.034670946 |
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IUPAC Name | (methylsulfanyl)ethane |
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Traditional Name | ethyl methyl sulfide |
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CAS Registry Number | 624-89-5 |
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SMILES | CCSC |
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InChI Identifier | InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3 |
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InChI Key | WXEHBUMAEPOYKP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thioethers |
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Sub Class | Dialkylthioethers |
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Direct Parent | Dialkylthioethers |
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Alternative Parents | |
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Substituents | - Dialkylthioether
- Sulfenyl compound
- 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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Ethyl methyl sulfide | CCSC | 818.9 | Standard polar | 33892256 | Ethyl methyl sulfide | CCSC | 585.6 | Standard non polar | 33892256 | Ethyl methyl sulfide | CCSC | 608.4 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Ethyl methyl sulfide EI-B (Non-derivatized) | splash10-01r2-9000000000-a9039cc3178f977b148a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl methyl sulfide EI-B (Non-derivatized) | splash10-01r2-9000000000-a9039cc3178f977b148a | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl methyl sulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-004j-9000000000-0615e55c44d96b70181c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl methyl sulfide 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 - Ethyl methyl sulfide 10V, Positive-QTOF | splash10-004i-9000000000-19dfdf79e62c02429fd6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 20V, Positive-QTOF | splash10-004i-9000000000-514c9f02f943f423efb6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 40V, Positive-QTOF | splash10-03fr-9000000000-b4e2333777b7c5544f07 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 10V, Negative-QTOF | splash10-0002-9000000000-3b3d9d299eee9c3ae3ca | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 20V, Negative-QTOF | splash10-0002-9000000000-4ccd3eeddc516709e03c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 40V, Negative-QTOF | splash10-0002-9000000000-d12a49bfe91b8c1f74ab | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 10V, Positive-QTOF | splash10-004i-9000000000-185e0b6e84124d11cd61 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 20V, Positive-QTOF | splash10-004i-9000000000-7e0c0350f6653a96460d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 40V, Positive-QTOF | splash10-03dj-9000000000-33b4c5a317f30ad7f5e9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 10V, Negative-QTOF | splash10-004i-9000000000-e7c25eb55afb7cceba91 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 20V, Negative-QTOF | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl methyl sulfide 40V, Negative-QTOF | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 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]+) | 2023-02-03 | 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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