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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:48 UTC
Update Date2023-02-21 17:25:12 UTC
HMDB IDHMDB0036187
Secondary Accession Numbers
  • HMDB36187
Metabolite Identification
Common Name2-[(2-Furanylmethyl)thio]-6-methylpyrazine
Description2-[(2-Furanylmethyl)thio]-6-methylpyrazine 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. Based on a literature review very few articles have been published on 2-[(2-Furanylmethyl)thio]-6-methylpyrazine.
Structure
Data?1677000312
Synonyms
ValueSource
(((2-Furanylmethyl)thio)methyl)-pyrazineHMDB
((furfurylthio)Methyl)pyrazineHMDB
2-(((2-Furanylmethyl)thio)methyl)-pyrazineHMDB
6-Methyl-2-pyrazinyl 2-furfuryl sulfideHMDB
FEMA 3189HMDB
2-{[(furan-2-yl)methyl]sulphanyl}-6-methylpyrazineGenerator
Chemical FormulaC10H10N2OS
Average Molecular Weight206.264
Monoisotopic Molecular Weight206.051383642
IUPAC Name2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine
Traditional Name2-[(furan-2-ylmethyl)sulfanyl]-6-methylpyrazine
CAS Registry Number59021-05-5
SMILES
CC1=CN=CC(SCC2=CC=CO2)=N1
InChI Identifier
InChI=1S/C10H10N2OS/c1-8-5-11-6-10(12-8)14-7-9-3-2-4-13-9/h2-6H,7H2,1H3
InChI KeyKVROPEIAOPWQEV-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Furan
  • Heteroaromatic compound
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point317.36 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1579 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.247 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP2.15ALOGPS
logP1.42ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)0.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.61 m³·mol⁻¹ChemAxon
Polarizability20.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.25731661259
DarkChem[M-H]-144.53431661259
DeepCCS[M+H]+144.70930932474
DeepCCS[M-H]-141.02830932474
DeepCCS[M-2H]-178.51330932474
DeepCCS[M+Na]+154.05230932474
AllCCS[M+H]+143.432859911
AllCCS[M+H-H2O]+139.132859911
AllCCS[M+NH4]+147.432859911
AllCCS[M+Na]+148.632859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-146.032859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-[(2-Furanylmethyl)thio]-6-methylpyrazineCC1=CN=CC(SCC2=CC=CO2)=N12180.4Standard polar33892256
2-[(2-Furanylmethyl)thio]-6-methylpyrazineCC1=CN=CC(SCC2=CC=CO2)=N11606.4Standard non polar33892256
2-[(2-Furanylmethyl)thio]-6-methylpyrazineCC1=CN=CC(SCC2=CC=CO2)=N11643.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0563-9420000000-6eb58943c3485f6f7e342017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine 10V, Positive-QTOFsplash10-0a4i-1090000000-8253367a68045b56962f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine 20V, Positive-QTOFsplash10-0a4i-2490000000-0dbf9158ac7d449a7e052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine 40V, Positive-QTOFsplash10-0w29-9400000000-25cce80a893ec771fdeb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine 10V, Negative-QTOFsplash10-0a4i-0190000000-701256d74d61147f0a962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine 20V, Negative-QTOFsplash10-0a4l-8390000000-d196b367f5ec077497d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine 40V, Negative-QTOFsplash10-0006-9100000000-bacd7a3945f098b6e0c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine 10V, Negative-QTOFsplash10-0a4i-0090000000-b4e97b8b7a11063c39f02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine 20V, Negative-QTOFsplash10-0a4i-7890000000-b0045be6121ad6dace622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine 40V, Negative-QTOFsplash10-052f-9200000000-6e2f4bebeb716598f75f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine 10V, Positive-QTOFsplash10-0a4i-2290000000-401da465eb35e3cef49c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine 20V, Positive-QTOFsplash10-052f-9020000000-9b86f72529277f0d435a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(2-Furanylmethyl)thio]-6-methylpyrazine 40V, Positive-QTOFsplash10-0udi-9200000000-57c78107b775831f76932021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB IDFDB015041
KNApSAcK IDNot Available
Chemspider ID91254
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101005
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1464241
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.. .