Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:16 UTC |
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Update date | 2015-07-20 23:26:24 UTC |
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Primary ID | FDB016165 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Pyrazineethanethiol |
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Description | Pyrazineethanethiol 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. Pyrazineethanethiol is a cabbage, meaty, and sulfurous tasting compound. Based on a literature review very few articles have been published on Pyrazineethanethiol. |
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CAS Number | 35250-53-4 |
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Structure | |
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Synonyms | Synonym | Source |
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2-(2-Mercaptoethyl)pyrazine | HMDB | 2-Pyrazin-2-ylethanethiol | HMDB | 2-Pyrazineethanethiol | HMDB | 2-Pyrazinyl-ethanethiol | HMDB | 2-Pyrazinylethanethiol | HMDB | 2-Pyrazinylethylmercaptan | HMDB | FEMA 3230 | HMDB | Mercaptoethylpyrazine | HMDB | Pyrazine ethanethiol | HMDB | Pyrazinyl ethanethiol | HMDB | 2-pyrazin-2-ylethanethiol | biospider | Ethanethiol, 2-pyrazinyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C6H8N2S |
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IUPAC name | 2-(pyrazin-2-yl)ethane-1-thiol |
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InChI Identifier | InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2 |
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InChI Key | QKVWBAMZPUHCMO-UHFFFAOYSA-N |
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Isomeric SMILES | SCCC1=CN=CC=N1 |
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Average Molecular Weight | 140.206 |
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Monoisotopic Molecular Weight | 140.040818956 |
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Classification |
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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
- Azacycle
- Alkylthiol
- Organic nitrogen compound
- Organopnictogen 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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Disposition | Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 51.40%; H 5.75%; N 19.98%; S 22.87% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp0.05 57-59° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Pyrazineethanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9800000000-295746f33e48770d43ea | Spectrum | Predicted GC-MS | Pyrazineethanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-e99e78614be95d5a419d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-1900000000-054a272d9c4580c7e9cc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zgi-9100000000-eb590d5d91f1b8aec7b3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-2900000000-89d4ce272f8135cb2520 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-3900000000-cccd3d82f5867dbc810b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-ec37ce3f05bb73c8cc4e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052f-0900000000-ff180ebdd3469389182a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a59-8900000000-274eab7f0c6aa94f1e70 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v0u-9000000000-d828212a46fcc1358a7e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-7c91d95ffd94e6baefe2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052u-4900000000-55fd15db7839927523d8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-a4c25614d0d2f04bacae | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55803 |
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ChEMBL ID | CHEMBL3186300 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61945 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB37169 |
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CRC / DFC (Dictionary of Food Compounds) ID | KOO54-I:KOO54-I |
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EAFUS ID | 3257 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1035631 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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sulfurous |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| meaty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cabbage |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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