1.02010-04-08 22:14:21 UTC2019-11-26 03:17:28 UTCFDB019431xi-2-Mercapto-3-methyl-1-butanolSubstance found in beer causing unpleasant aftertasteC5H12OS120.213120.0608856963-methyl-2-sulfanylbutan-1-ol3-methyl-2-sulfanylbutan-1-olCC(C)C(S)COInChI=1S/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3QBYYSQQYPUMFOX-UHFFFAOYSA-N belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.AlkylthiolsOrganic compoundsOrganosulfur compoundsThiolsAlkylthiolsAliphatic acyclic compoundsHydrocarbon derivativesPrimary alcoholsAlcoholAliphatic acyclic compoundAlkylthiolHydrocarbon derivativeOrganic oxygen compoundOrganooxygen compoundPrimary alcohollogp1.44logs-1.38solubility4.98e+00 g/llogp1.17pka_strongest_acidic9.81pka_strongest_basic-2.7iupac3-methyl-2-sulfanylbutan-1-olaverage_mass120.213mono_mass120.060885696smilesCC(C)C(S)COformulaC5H12OSinchiInChI=1S/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3inchikeyQBYYSQQYPUMFOX-UHFFFAOYSA-Npolar_surface_area20.23refractivity34.12polarizability13.77rotatable_bond_count2acceptor_count1donor_count2physiological_charge0formal_charge0Specdb::MsIr8301Specdb::MsIr8302Specdb::MsIr8303Specdb::CMs10761Specdb::CMs46571Specdb::CMs162770Specdb::NmrOneD35902Specdb::NmrOneD35903Specdb::NmrOneD35904Specdb::NmrOneD35905Specdb::NmrOneD35906Specdb::NmrOneD35907Specdb::NmrOneD35908Specdb::NmrOneD35909Specdb::NmrOneD35910Specdb::NmrOneD35911Specdb::NmrOneD35912Specdb::NmrOneD35913Specdb::NmrOneD35914Specdb::NmrOneD35915Specdb::NmrOneD35916Specdb::NmrOneD35917Specdb::NmrOneD35918Specdb::NmrOneD35919Specdb::NmrOneD35920Specdb::NmrOneD35921Specdb::MsMs65679Specdb::MsMs65680Specdb::MsMs65681Specdb::MsMs123108Specdb::MsMs123109Specdb::MsMs123110Specdb::MsMs2816818Specdb::MsMs2816819Specdb::MsMs2816820Specdb::MsMs2888137Specdb::MsMs2888138Specdb::MsMs2888139HMDB39781#<Reference:0x0000555675e62370>Alcoholic beveragesUnknowngeneric