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 17:54:03 UTC |
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Update Date | 2023-02-21 17:23:09 UTC |
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HMDB ID | HMDB0033152 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-(Methylthio)pyrazine |
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Description | 2-(Methylthio)pyrazine belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-(Methylthio)pyrazine is a chip, corn, and ether tasting compound. Based on a literature review a significant number of articles have been published on 2-(Methylthio)pyrazine. |
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Structure | InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3 |
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Synonyms | Value | Source |
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2-Methylsulfanyl-pyrazine | ChEMBL, HMDB | 2-Methylsulphanyl-pyrazine | Generator, HMDB | (methylthio)-Pyrazine | HMDB | 2-(Methylsulfanyl)pyrazine | HMDB | FEMA 3231 | HMDB | methylthio Pyrazine | HMDB | Pyrazinyl methyl sulfide | HMDB | 2-(Methylsulphanyl)pyrazine | Generator |
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Chemical Formula | C5H6N2S |
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Average Molecular Weight | 126.18 |
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Monoisotopic Molecular Weight | 126.025168892 |
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IUPAC Name | 2-(methylsulfanyl)pyrazine |
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Traditional Name | 2-methylthiopyrazine |
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CAS Registry Number | 21948-70-9 |
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SMILES | CSC1=CN=CC=N1 |
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InChI Identifier | InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3 |
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InChI Key | KBPBOWBQRUXMFV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
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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 | Aryl thioethers |
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Direct Parent | Aryl thioethers |
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Alternative Parents | |
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Substituents | - Aryl thioether
- Alkylarylthioether
- Pyrazine
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | Solid |
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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 - 2-(Methylthio)pyrazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9400000000-03ccff66d02cec75015b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(Methylthio)pyrazine 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 - 2-(Methylthio)pyrazine 10V, Positive-QTOF | splash10-004i-0900000000-48c40874cad6602c4f00 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Methylthio)pyrazine 20V, Positive-QTOF | splash10-004i-0900000000-37df1848218f58c3c286 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Methylthio)pyrazine 40V, Positive-QTOF | splash10-0fk9-9100000000-b157a80453f0add5f071 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Methylthio)pyrazine 10V, Negative-QTOF | splash10-004i-2900000000-94e6e186d93292d6e1b5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Methylthio)pyrazine 20V, Negative-QTOF | splash10-004i-9600000000-537fccfd70f6f36e5670 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Methylthio)pyrazine 40V, Negative-QTOF | splash10-0fb9-9000000000-a90a7ee2939e0a826626 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Methylthio)pyrazine 10V, Positive-QTOF | splash10-004i-0900000000-ce01c3457f28ba653ca2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Methylthio)pyrazine 20V, Positive-QTOF | splash10-004i-3900000000-eea732debd08691d46aa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Methylthio)pyrazine 40V, Positive-QTOF | splash10-0udi-9000000000-7fabea1b13a9543892db | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Methylthio)pyrazine 10V, Negative-QTOF | splash10-004i-0900000000-d9dfb646659c13644f9c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Methylthio)pyrazine 20V, Negative-QTOF | splash10-004i-6900000000-04a4c228a97c37bbf9fa | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Methylthio)pyrazine 40V, Negative-QTOF | splash10-0zmi-9100000000-a582bac0ca6b01eae968 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H 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]+) | 2023-02-04 | 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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