Record Information
Version1.0
Creation date2010-04-08 22:14:52 UTC
Update date2018-05-29 01:45:28 UTC
Primary IDFDB020200
Secondary Accession Numbers
  • FDB009804
Chemical Information
FooDB Name2-Methyl-3-(methylthio)pyrazine
Description2-Methyl-3-(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-Methyl-3-(methylthio)pyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-3-(methylthio)pyrazine is an almond, meat, and nutty tasting compound. 2-Methyl-3-(methylthio)pyrazine has been detected, but not quantified in, coffee and coffee products. This could make 2-methyl-3-(methylthio)pyrazine a potential biomarker for the consumption of these foods.
CAS Number67952-65-2
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-3-methylsulfanyl-pyrazineHMDB
2-Methyl-3-(methylsulphanyl)pyrazineGenerator
2-Methyl-3-(methylsulfanyl)pyrazinebiospider
2-Methyl-3-(methylthio)pyrazinedb_source
Methylmethylthiopyrazinebiospider
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
Chemical FormulaC6H8N2S
IUPAC name2-methyl-3-(methylsulfanyl)pyrazine
InChI IdentifierInChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
InChI KeyPPPFFGVGWFKTHX-UHFFFAOYSA-N
Isomeric SMILESCSC1=C(C)N=CC=N1
Average Molecular Weight140.206
Monoisotopic Molecular Weight140.040818956
Classification
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.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Alkylarylthioether
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organopnictogen 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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 51.40%; H 5.75%; N 19.98%; S 22.87%DFC
Melting PointNot Available
Boiling PointBp23 103-104°DFC
Experimental Water SolubilityNot Available
Experimental logP1.81YAMAGAMI,C ET AL. (1991)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9700000000-fcb7c31349a9bc8e0c06JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-101ae96b364ca9f34bf3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2900000000-5c12e4c245d83ef7517dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-b6459eb33d4d3a8f75b3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-a7ba40ef4cb0481d4defJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9500000000-aa1330170da903fd1e62JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ffc0fa5b845fb7b0cca1JSpectraViewer
ChemSpider ID68636
ChEMBL IDCHEMBL97593
KEGG Compound IDNot Available
Pubchem Compound ID76152
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32384
CRC / DFC (Dictionary of Food Compounds) IDDNB42-K:MLW26-Q
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1046991
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meat
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference