1.0 2010-04-08 22:15:42 UTC 2019-11-26 03:20:23 UTC FDB021437 4-(Methylthio)-2-butanol Formed during fermentation of white wines. 4-(Methylthio)-2-butanol is found in alcoholic beverages. 4-(Methylthio)-2-butanol, 9CI C5H12OS 120.213 120.060885696 4-(methylsulfanyl)butan-2-ol 4-(methylsulfanyl)butan-2-ol 13296-23-6 CSCCC(C)O InChI=1S/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3 BQFFCKMCUHRYIN-UHFFFAOYSA-N belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Secondary alcohols Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aliphatic acyclic compounds Dialkylthioethers Hydrocarbon derivatives Sulfenyl compounds Aliphatic acyclic compound Dialkylthioether Hydrocarbon derivative Organosulfur compound Secondary alcohol Sulfenyl compound Thioether logp 0.94 ALOGPS logs -0.98 ALOGPS solubility 1.25e+01 g/l ALOGPS logp 0.91 ChemAxon pka_strongest_acidic 15.64 ChemAxon pka_strongest_basic -2.5 ChemAxon iupac 4-(methylsulfanyl)butan-2-ol ChemAxon average_mass 120.213 ChemAxon mono_mass 120.060885696 ChemAxon smiles CSCCC(C)O ChemAxon formula C5H12OS ChemAxon inchi InChI=1S/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3 ChemAxon inchikey BQFFCKMCUHRYIN-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 34.52 ChemAxon polarizability 14.08 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 9249 Specdb::MsIr 9250 Specdb::MsIr 9251 Specdb::CMs 10976 Specdb::CMs 47339 Specdb::CMs 158964 Specdb::NmrOneD 46902 Specdb::NmrOneD 46903 Specdb::NmrOneD 46904 Specdb::NmrOneD 46905 Specdb::NmrOneD 46906 Specdb::NmrOneD 46907 Specdb::NmrOneD 46908 Specdb::NmrOneD 46909 Specdb::NmrOneD 46910 Specdb::NmrOneD 46911 Specdb::NmrOneD 46912 Specdb::NmrOneD 46913 Specdb::NmrOneD 46914 Specdb::NmrOneD 46915 Specdb::NmrOneD 46916 Specdb::NmrOneD 46917 Specdb::NmrOneD 46918 Specdb::NmrOneD 46919 Specdb::NmrOneD 46920 Specdb::NmrOneD 46921 Specdb::MsMs 290188 Specdb::MsMs 290189 Specdb::MsMs 290190 Specdb::MsMs 329818 Specdb::MsMs 329819 Specdb::MsMs 329820 Specdb::MsMs 2689976 Specdb::MsMs 2689977 Specdb::MsMs 2689978 Specdb::MsMs 2989604 Specdb::MsMs 2989605 Specdb::MsMs 2989606 HMDB41476 #<Reference:0x000055ce324d6e48> Alcoholic beverages Unknown generic