| Common Name |
2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers)
| Description |
2-Methyl-3-(methylthio)pyrazine is found in coffee and coffee products. 2-Methyl-3-(methylthio)pyrazine is a constituent of coffee aroma and flavouring agent *FEMA 3208*, as mixture with regioisomers.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB32384 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))
| Synonyms |
| Value |
Source |
2-Methyl-3-methylslifanyl-pyrazineHMDB
| Chemical Formlia |
C6H8N2S
| Average Molecliar Weight |
140.206
| Monoisotopic Molecliar Weight |
140.040818956
| IUPAC Name |
2-methyl-3-(methylslifanyl)pyrazine
| Traditional Name |
2-methyl-3-(methylslifanyl)pyrazine
| CAS Registry Number |
67952-65-2
| SMILES |
CSC1=C(C)N=CC=N1
| InChI Identifier |
InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
| InChI Key |
PPPFFGVGWFKTHX-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as alkylarylthioethers. These are organoslifur compounds containing a thioether group that is substituted by an alkyl and an aryl group.
| Kingdom |
Organic compounds
| Super Class |
Organoslifur compounds
| Class |
Thioethers
| Sub Class |
Alkylarylthioethers
| Direct Parent |
Alkylarylthioethers
| Alternative Parents |
Pyrazines
Heteroaromatic compounds
Slifenyl compounds
Azacyclic compounds
Organonitrogen compounds
Hydrocarbon derivatives
| Substituents |
Alkylarylthioether
Pyrazine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Slifenyl compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Food
| Biofunction |
Nutrient
| Application |
Flavoring Agent
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility18.4 mg/mLALOGPS
logP1.42ALOGPS
logP0.89ChemAxon
logS-0.88ALOGPS
pKa (Strongest Basic)0.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.41 m3·mol-1ChemAxon
Polarizability14.62 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB020200
| KNApSAcK ID |
Not Available
| Chemspider ID |
68636
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB32384
| Metagene Link |
HMDB32384
| METLIN ID |
Not Available
| PubChem Compound |
76152
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: 4-Aminopyridine
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 27687673
