1.02010-04-08 22:14:07 UTC2019-11-26 03:17:03 UTCFDB019072S-Methyl 4-methylpentanethioateFound in fish oil, hop oil and beer. Flavouring agentFEMA 3867S-Methyl 4-methylpentanethioateC7H14OS146.25146.076535764-methyl-1-(methylsulfanyl)pentan-1-one4-methyl-1-(methylsulfanyl)pentan-1-one61122-71-2CSC(=O)CCC(C)CInChI=1S/C7H14OS/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3JOCKEOCKSBOIQA-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.Fatty acyl thioestersOrganic compoundsLipids and lipid-like moleculesFatty AcylsFatty acyl thioestersAliphatic acyclic compoundsCarbonyl compoundsCarbothioic S-estersCarboxylic acids and derivativesHydrocarbon derivativesOrganic oxidesSulfenyl compoundsThioestersAliphatic acyclic compoundCarbonyl groupCarbothioic s-esterCarboxylic acid derivativeFatty acyl thioesterHydrocarbon derivativeOrganic oxideOrganic oxygen compoundOrganooxygen compoundOrganosulfur compoundSulfenyl compoundThiocarboxylic acid esterThiocarboxylic acid or derivativeslogp2.34logs-2.33solubility6.91e-01 g/llogp2.55pka_strongest_basic-6iupac4-methyl-1-(methylsulfanyl)pentan-1-oneaverage_mass146.25mono_mass146.07653576smilesCSC(=O)CCC(C)CformulaC7H14OSinchiInChI=1S/C7H14OS/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3inchikeyJOCKEOCKSBOIQA-UHFFFAOYSA-Npolar_surface_area17.07refractivity42.09polarizability17.1rotatable_bond_count4acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::CMs14130Specdb::CMs132320Specdb::CMs140054Specdb::MsIr8176Specdb::MsIr8177Specdb::MsMs98931Specdb::MsMs98932Specdb::MsMs98933Specdb::MsMs163980Specdb::MsMs163981Specdb::MsMs163982Specdb::MsMs2361818Specdb::MsMs2361819Specdb::MsMs2361820Specdb::MsMs2601281Specdb::MsMs2601282Specdb::MsMs2601283HMDB39468#<Reference:0x00005556741ee018>Alcoholic beveragesUnknowngenericBreakfast cerealType 2specificCereals and cereal productsUnknowngenericFishesUnknowngeneric