Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:07:02 UTC |
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Update Date | 2021-09-26 22:54:56 UTC |
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HMDB ID | HMDB0246079 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3,6-Dimethylpyrazine-2-thiol |
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Description | 3,6-Dimethylpyrazine-2-thiol belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Based on a literature review a small amount of articles have been published on 3,6-Dimethylpyrazine-2-thiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,6-dimethylpyrazine-2-thiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,6-Dimethylpyrazine-2-thiol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C6H8N2S/c1-4-3-7-5(2)6(9)8-4/h3H,1-2H3,(H,8,9) |
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Synonyms | Not Available |
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Chemical Formula | C6H8N2S |
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Average Molecular Weight | 140.2 |
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Monoisotopic Molecular Weight | 140.04081944 |
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IUPAC Name | 3,6-dimethyl-1,2-dihydropyrazine-2-thione |
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Traditional Name | 3,6-dimethyl-1H-pyrazine-2-thione |
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CAS Registry Number | Not Available |
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SMILES | CC1=CN=C(C)C(=S)N1 |
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InChI Identifier | InChI=1S/C6H8N2S/c1-4-3-7-5(2)6(9)8-4/h3H,1-2H3,(H,8,9) |
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InChI Key | ARBPVCYTFYHIPO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrazines |
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Direct Parent | Pyrazines |
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Alternative Parents | |
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Substituents | - Pyrazine
- Heteroaromatic compound
- Thiolactam
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organosulfur compound
- 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 | 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 | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 131.357 | 30932474 | DeepCCS | [M-H]- | 128.974 | 30932474 | DeepCCS | [M-2H]- | 165.348 | 30932474 | DeepCCS | [M+Na]+ | 140.255 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3,6-Dimethylpyrazine-2-thiol,1TMS,isomer #1 | CC1=NC=C(C)N([Si](C)(C)C)C1=S | 1485.5 | Semi standard non polar | 33892256 | 3,6-Dimethylpyrazine-2-thiol,1TMS,isomer #1 | CC1=NC=C(C)N([Si](C)(C)C)C1=S | 1497.8 | Standard non polar | 33892256 | 3,6-Dimethylpyrazine-2-thiol,1TMS,isomer #1 | CC1=NC=C(C)N([Si](C)(C)C)C1=S | 1934.4 | Standard polar | 33892256 | 3,6-Dimethylpyrazine-2-thiol,1TBDMS,isomer #1 | CC1=NC=C(C)N([Si](C)(C)C(C)(C)C)C1=S | 1714.6 | Semi standard non polar | 33892256 | 3,6-Dimethylpyrazine-2-thiol,1TBDMS,isomer #1 | CC1=NC=C(C)N([Si](C)(C)C(C)(C)C)C1=S | 1726.5 | Standard non polar | 33892256 | 3,6-Dimethylpyrazine-2-thiol,1TBDMS,isomer #1 | CC1=NC=C(C)N([Si](C)(C)C(C)(C)C)C1=S | 2041.7 | Standard polar | 33892256 |
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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 - 3,6-Dimethylpyrazine-2-thiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-7900000000-359b74b7bc223ee2da4b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,6-Dimethylpyrazine-2-thiol 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 - 3,6-Dimethylpyrazine-2-thiol 10V, Positive-QTOF | splash10-0006-0900000000-50daad794ed682c6d4cf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Dimethylpyrazine-2-thiol 20V, Positive-QTOF | splash10-0006-9400000000-533c8fba2ac6c7fa3d5c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Dimethylpyrazine-2-thiol 40V, Positive-QTOF | splash10-0zfu-9000000000-ddd46ea06a0154a87225 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Dimethylpyrazine-2-thiol 10V, Negative-QTOF | splash10-00ks-9500000000-ee66a256f1fbdd482512 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Dimethylpyrazine-2-thiol 20V, Negative-QTOF | splash10-0ar9-9100000000-f815527dbea0b37a3df2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-Dimethylpyrazine-2-thiol 40V, Negative-QTOF | splash10-0a4i-9000000000-fa68cb543fdf219097a0 | 2021-10-12 | Wishart Lab | View Spectrum |
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