1.0 2010-04-08 22:15:46 UTC 2018-05-29 01:51:49 UTC FDB021545 3-Mercapto-2-butanone It is used as a food additive 3-mercaptobutan-2-one FEMA 3298 C4H8OS 104.171 104.029585568 3-sulfanylbutan-2-one 2-butanone, 3-mercapto- 40789-98-8 CC(S)C(C)=O InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3 XLMPYCGSRHSSSX-UHFFFAOYSA-N belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Alkylthiols Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alkylthiol Hydrocarbon derivative Ketone Organic oxide Organosulfur compound logp 1.20 ALOGPS logs -1.15 ALOGPS solubility 7.41e+00 g/l ALOGPS logp 0.9 ChemAxon pka_strongest_acidic 9.5 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 3-sulfanylbutan-2-one ChemAxon average_mass 104.171 ChemAxon mono_mass 104.029585568 ChemAxon smiles CC(S)C(C)=O ChemAxon formula C4H8OS ChemAxon inchi InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3 ChemAxon inchikey XLMPYCGSRHSSSX-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 28.52 ChemAxon polarizability 11 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11999 Specdb::CMs 147055 Specdb::NmrOneD 20242 Specdb::NmrOneD 20243 Specdb::NmrOneD 20244 Specdb::NmrOneD 20245 Specdb::NmrOneD 20246 Specdb::NmrOneD 20247 Specdb::NmrOneD 20248 Specdb::NmrOneD 20249 Specdb::NmrOneD 20250 Specdb::NmrOneD 20251 Specdb::NmrOneD 20252 Specdb::NmrOneD 20253 Specdb::NmrOneD 20254 Specdb::NmrOneD 20255 Specdb::NmrOneD 20256 Specdb::NmrOneD 20257 Specdb::NmrOneD 20258 Specdb::NmrOneD 20259 Specdb::NmrOneD 20260 Specdb::NmrOneD 20261 Specdb::MsIr 4994 Specdb::MsIr 4995 Specdb::MsIr 4996 Specdb::MsMs 108117 Specdb::MsMs 108118 Specdb::MsMs 108119 Specdb::MsMs 175257 Specdb::MsMs 175258 Specdb::MsMs 175259 Specdb::MsMs 2433925 Specdb::MsMs 2433926 Specdb::MsMs 2433927 Specdb::MsMs 2505479 Specdb::MsMs 2505480 Specdb::MsMs 2505481 HMDB31982 #<Reference:0x000055ce33187f20> gassy meaty onion roasted sulfurous