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Showing Compound 2-Methyl-3-(methylthio)pyrazine (FDB020200)

Record Information
Version1.0
Creation date2010-04-08 22:14:52 UTC
Update date2019-11-26 03:18:36 UTC
Primary IDFDB020200
Secondary Accession Numbers
  • FDB009804
Chemical Information
FooDB Name2-Methyl-3-(methylthio)pyrazine
Description2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) 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 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) is an almond, meat, and nutty tasting compound. 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture OF isomers) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers).
CAS Number67952-65-2
Structure
Thumb
MOLSDFPDBSMILESInChI
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9700000000-fcb7c31349a9bc8e0c06Spectrum
Predicted GC-MS2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-101ae96b364ca9f34bf32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2900000000-5c12e4c245d83ef7517d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-b6459eb33d4d3a8f75b32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-a7ba40ef4cb0481d4def2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9500000000-aa1330170da903fd1e622017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ffc0fa5b845fb7b0cca12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-87e5deebcfa387529a372021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-79ee9669336c3bde0a0f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-8db7078a772f2a2633c32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-5900000000-f1e7feeef742b23062c12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9600000000-e82bddd31fd4167472e52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udu-9000000000-f1f132add51db404e0f62021-09-24View Spectrum
NMRNot Available
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