1.0 2010-04-08 22:11:13 UTC 2018-05-28 19:22:49 UTC FDB014337 (±)-2-Methyl-1-butanethiol Flavouring ingredient C5H12S 104.214 104.065971074 2-methylbutane-1-thiol 2-methyl-1-butanethiol 1878-18-8 CCC(C)CS InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 WGQKBCSACFQGQY-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 Aliphatic acyclic compound Alkylthiol Hydrocarbon derivative logp 3.06 ALOGPS logs -2.22 ALOGPS solubility 6.24e-01 g/l ALOGPS logp 2.42 ChemAxon pka_strongest_acidic 10.18 ChemAxon pka_strongest_basic -9.6 ChemAxon iupac 2-methylbutane-1-thiol ChemAxon average_mass 104.214 ChemAxon mono_mass 104.065971074 ChemAxon smiles CCC(C)CS ChemAxon formula C5H12S ChemAxon inchi InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 ChemAxon inchikey WGQKBCSACFQGQY-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 32.64 ChemAxon polarizability 13 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 0 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6927 Specdb::MsIr 6928 Specdb::MsIr 6929 Specdb::CMs 25154 Specdb::CMs 29273 Specdb::CMs 101736 Specdb::CMs 134267 Specdb::CMs 142001 Specdb::MsMs 47781 Specdb::MsMs 47782 Specdb::MsMs 47783 Specdb::MsMs 146436 Specdb::MsMs 146437 Specdb::MsMs 146438 Specdb::MsMs 2452900 Specdb::MsMs 2452901 Specdb::MsMs 2452902 Specdb::MsMs 2482408 Specdb::MsMs 2482409 Specdb::MsMs 2482410 HMDB35418 #<Reference:0x000055ce31cb5d90>