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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:31 UTC
Update Date2019-01-11 19:44:35 UTC
HMDB IDHMDB0032384
Secondary Accession Numbers
  • HMDB32384
Metabolite Identification
Common Name2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers)
Description2-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
Data?1547235875
Synonyms
ValueSource
2-Methyl-3-methylsulfanyl-pyrazineHMDB
Chemical FormulaC6H8N2S
Average Molecular Weight140.206
Monoisotopic Molecular Weight140.040818956
IUPAC Name2-methyl-3-(methylsulfanyl)pyrazine
Traditional Name2-methyl-3-(methylsulfanyl)pyrazine
CAS Registry Number67952-65-2
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 KeyPPPFFGVGWFKTHX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alkylarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by an alkyl and an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAlkylarylthioethers
Direct ParentAlkylarylthioethers
Alternative Parents
Substituents
  • Alkylarylthioether
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility18.4 g/LALOGPS
logP1.42ALOGPS
logP0.89ChemAxon
logS-0.88ALOGPS
pKa (Strongest Basic)0.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.41 m³·mol⁻¹ChemAxon
Polarizability14.62 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9700000000-fcb7c31349a9bc8e0c06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-101ae96b364ca9f34bf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2900000000-5c12e4c245d83ef7517dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-b6459eb33d4d3a8f75b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-a7ba40ef4cb0481d4defView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9500000000-aa1330170da903fd1e62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ffc0fa5b845fb7b0cca1View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020200
KNApSAcK IDNot Available
Chemspider ID68636
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76152
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .