2-METHYL-3 OR 5 OR 6-(FURFURYLTHIO)PYRAZINE (MIXTURE OF ISOMERS) (CHEM006677)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:16:32 UTC
Update Date2016-11-09 01:09:47 UTC
Accession NumberCHEM006677
Identification
Common Name2-METHYL-3 OR 5 OR 6-(FURFURYLTHIO)PYRAZINE (MIXTURE OF ISOMERS)
ClassSmall Molecule
Description2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
((2-Furanylmethyl)thio)methyl-pyrazineHMDB
((2-Furanylmethyl)thio)methylpyrazineHMDB
(3,5 Or 6)-furfurylthio-2-methylpyrazineHMDB
2-((2-Furanylmethyl)thio)-3-methyl-pyrazineHMDB
2-Furfurylthio-3-methylpyrazineHMDB
2-Methyl-3(or 5 or 6)-(furfurylthio)pyrazineHMDB
2-Methyl-3-(furfurylthio)pyrazineHMDB
Pyrazine, ((2-furanylmethyl)thio)methyl- (9ci)HMDB
2-{[(furan-2-yl)methyl]sulphanyl}-3-methylpyrazineHMDB
Chemical FormulaC10H10N2OS
Average Molecular Mass206.264 g/mol
Monoisotopic Mass206.051 g/mol
CAS Registry Number59035-98-2
IUPAC Name2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine
Traditional Name2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine
SMILESCC1=C(SCC2=CC=CO2)N=CC=N1
InChI IdentifierInChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3
InChI KeyPFRSWMCUERVSAT-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP2.16ALOGPS
logP1.42ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)0.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.61 m³·mol⁻¹ChemAxon
Polarizability21.57 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9320000000-13be780d68bf90b05760Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0590000000-6662336db8eaa2a90ed3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4790000000-56575fb577b442f6432bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00bd-9400000000-94b9fcfe544e308a1708Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-af1562dd9ec57cb19d66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0536-9240000000-9227d9878874f7b7e166Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-66a8ee4041d95dc45675Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-b4e97b8b7a11063c39f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-e2ccc94bd7944963956fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-889a7fe28fca893c6557Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-4390000000-16936db817cd0274baa2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-9010000000-5576a27cb7871d731722Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f8c-9200000000-92ea47606268f5500323Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032414
FooDB IDFDB009854
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID91252
ChEBI IDNot Available
PubChem Compound ID101003
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.