1.0 2010-04-08 22:14:21 UTC 2019-11-26 03:17:28 UTC FDB019431 xi-2-Mercapto-3-methyl-1-butanol Substance found in beer causing unpleasant aftertaste C5H12OS 120.213 120.060885696 3-methyl-2-sulfanylbutan-1-ol 3-methyl-2-sulfanylbutan-1-ol CC(C)C(S)CO InChI=1S/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3 QBYYSQQYPUMFOX-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. Alkylthiols Organic compounds Organosulfur compounds Thiols Alkylthiols Aliphatic acyclic compounds Hydrocarbon derivatives Primary alcohols Alcohol Aliphatic acyclic compound Alkylthiol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Primary alcohol logp 1.44 ALOGPS logs -1.38 ALOGPS solubility 4.98e+00 g/l ALOGPS logp 1.17 ChemAxon pka_strongest_acidic 9.81 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 3-methyl-2-sulfanylbutan-1-ol ChemAxon average_mass 120.213 ChemAxon mono_mass 120.060885696 ChemAxon smiles CC(C)C(S)CO ChemAxon formula C5H12OS ChemAxon inchi InChI=1S/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3 ChemAxon inchikey QBYYSQQYPUMFOX-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 34.12 ChemAxon polarizability 13.77 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10761 Specdb::CMs 46571 Specdb::CMs 162770 Specdb::NmrOneD 35902 Specdb::NmrOneD 35903 Specdb::NmrOneD 35904 Specdb::NmrOneD 35905 Specdb::NmrOneD 35906 Specdb::NmrOneD 35907 Specdb::NmrOneD 35908 Specdb::NmrOneD 35909 Specdb::NmrOneD 35910 Specdb::NmrOneD 35911 Specdb::NmrOneD 35912 Specdb::NmrOneD 35913 Specdb::NmrOneD 35914 Specdb::NmrOneD 35915 Specdb::NmrOneD 35916 Specdb::NmrOneD 35917 Specdb::NmrOneD 35918 Specdb::NmrOneD 35919 Specdb::NmrOneD 35920 Specdb::NmrOneD 35921 Specdb::MsIr 8301 Specdb::MsIr 8302 Specdb::MsIr 8303 Specdb::MsMs 65679 Specdb::MsMs 65680 Specdb::MsMs 65681 Specdb::MsMs 123108 Specdb::MsMs 123109 Specdb::MsMs 123110 Specdb::MsMs 2816818 Specdb::MsMs 2816819 Specdb::MsMs 2816820 Specdb::MsMs 2888137 Specdb::MsMs 2888138 Specdb::MsMs 2888139 HMDB39781 #<Reference:0x000055ce322299e8> Alcoholic beverages Unknown generic