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2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)

Common Name

2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) Description

2-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/]”).2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) belongs to the family of Pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32414 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

Synonyms

Value Source ((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

Chemical Formlia

C10H10N2OS Average Molecliar Weight

206.264 Monoisotopic Molecliar Weight

206.051383642 IUPAC Name

2-[(furan-2-ylmethyl)slifanyl]-3-methylpyrazine Traditional Name

2-[(furan-2-ylmethyl)slifanyl]-3-methylpyrazine CAS Registry Number

59035-98-2 SMILES

CC1=C(SCC2=CC=CO2)N=CC=N1

InChI Identifier

InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3

InChI Key

PFRSWMCUERVSAT-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as alkylarylthioethers. These are organoslifur compounds containing a thioether group that is substituted by an alkyl and an aryl group. Kingdom

Organic compounds Super Class

Organoslifur compounds Class

Thioethers Sub Class

Alkylarylthioethers Direct Parent

Alkylarylthioethers Alternative Parents

  • Pyrazines
  • Heteroaromatic compounds
  • Furans
  • Slifenyl compounds
  • Oxacyclic compounds
  • Azacyclic compounds
  • Organooxygen compounds
  • Organonitrogen compounds
  • Hydrocarbon derivatives

    • Substituents

  • Alkylarylthioether
  • Pyrazine
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Slifenyl compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.28 mg/mLALOGPS logP2.16ALOGPS logP1.42ChemAxon logS-2.9ALOGPS pKa (Strongest Basic)0.95ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area38.92 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity56.61 m3·mol-1ChemAxon Polarizability21.57 Å3ChemAxon Number of Rings2ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB009854 KNApSAcK ID

    Not Available Chemspider ID

    91252 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32414 Metagene Link

    HMDB32414 METLIN ID

    Not Available PubChem Compound

    101003 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Actinomycin D

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). EAFUS: Everything Added to Food in the United States.. .

    PMID: 12807754