1.02010-04-08 22:14:52 UTC2019-11-26 03:18:36 UTCFDB0202002-Methyl-3-(methylthio)pyrazineConstituent of coffee aroma and flavouring agent *FEMA 3208*, as mixture with regioisomers. 2-Methyl-3-(methylthio)pyrazine is found in coffee and coffee products.2-Methyl-3-(methylsulfanyl)pyrazine2-Methyl-3-(methylthio)pyrazineMethylmethylthiopyrazineC6H8N2S140.206140.0408189562-methyl-3-(methylsulfanyl)pyrazine2-methyl-3-(methylsulfanyl)pyrazine67952-65-2CSC1=C(C)N=CC=N1InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3PPPFFGVGWFKTHX-UHFFFAOYSA-N 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.Aryl thioethersOrganic compoundsOrganosulfur compoundsThioethersAryl thioethersAromatic heteromonocyclic compoundsAlkylarylthioethersAzacyclic compoundsHeteroaromatic compoundsHydrocarbon derivativesOrganonitrogen compoundsOrganopnictogen compoundsPyrazinesSulfenyl compoundsAlkylarylthioetherAromatic heteromonocyclic compoundAryl thioetherAzacycleHeteroaromatic compoundHydrocarbon derivativeOrganic nitrogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganopnictogen compoundPyrazineSulfenyl compoundlogp1.42logs-0.88solubility1.84e+01 g/llogp0.89pka_strongest_basic0.98iupac2-methyl-3-(methylsulfanyl)pyrazineaverage_mass140.206mono_mass140.040818956smilesCSC1=C(C)N=CC=N1formulaC6H8N2SinchiInChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3inchikeyPPPFFGVGWFKTHX-UHFFFAOYSA-Npolar_surface_area25.78refractivity39.41polarizability14.62rotatable_bond_count1acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::CMs13000Specdb::CMs169245Specdb::MsIr5346Specdb::MsIr5347Specdb::MsMs294550Specdb::MsMs294551Specdb::MsMs294552Specdb::MsMs335311Specdb::MsMs335312Specdb::MsMs335313Specdb::MsMs2749090Specdb::MsMs2749091Specdb::MsMs2749092Specdb::MsMs2932833Specdb::MsMs2932834Specdb::MsMs2932835Specdb::NmrOneD113118Specdb::NmrOneD113119Specdb::NmrOneD113120Specdb::NmrOneD113121Specdb::NmrOneD113122Specdb::NmrOneD113123Specdb::NmrOneD113124Specdb::NmrOneD113125Specdb::NmrOneD113126Specdb::NmrOneD113127Specdb::NmrOneD113128Specdb::NmrOneD113129Specdb::NmrOneD113130Specdb::NmrOneD113131Specdb::NmrOneD113132Specdb::NmrOneD113133Specdb::NmrOneD113134Specdb::NmrOneD113135Specdb::NmrOneD113136Specdb::NmrOneD113137HMDB32384#<Reference:0x0000555675eb99b8>Arabica coffeeType 1specificCoffea arabica13443Coffee and coffee productsUnknowngenericRobusta coffeeType 1specificCoffea canephora49390almondmeatnuttyroastedvegetable