1.0 2010-04-08 22:04:55 UTC 2020-02-24 19:10:22 UTC FDB001321 1-Mercapto-2-propanone Present in pork volatiles. It is used in roast pork flavours. 1-Mercapto-2-propanone is found in animal foods. 1-Sulfanylacetone 2-Oxopropanethiol 2-Propanone, 1-mercapto- Acetonyl mercaptan FEMA 3856 mercapto-2-propanone Mercaptoacetone Mercaptopropanone C3H6OS 90.144 90.013935504 1-sulfanylpropan-2-one 1-sulfanylpropan-2-one 24653-75-6 CC(=O)CS InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3 USVCRBGYQRVTNK-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 0.81 ALOGPS logs -0.84 ALOGPS solubility 1.30e+01 g/l ALOGPS melting_point Mp 112-114° (109-111°) logp 0.33 ChemAxon pka_strongest_acidic 9.6 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 1-sulfanylpropan-2-one ChemAxon average_mass 90.144 ChemAxon mono_mass 90.013935504 ChemAxon smiles CC(=O)CS ChemAxon formula C3H6OS ChemAxon inchi InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3 ChemAxon inchikey USVCRBGYQRVTNK-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 24.02 ChemAxon polarizability 9.21 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 3792 Specdb::MsIr 3793 Specdb::MsIr 3794 Specdb::CMs 3131 Specdb::CMs 133676 Specdb::CMs 141410 Specdb::MsMs 47355 Specdb::MsMs 47356 Specdb::MsMs 47357 Specdb::MsMs 161475 Specdb::MsMs 161476 Specdb::MsMs 161477 Specdb::MsMs 2269798 Specdb::MsMs 2269799 Specdb::MsMs 2269800 Specdb::MsMs 3072315 Specdb::MsMs 3072316 Specdb::MsMs 3072317 Specdb::NmrOneD 160490 Specdb::NmrOneD 160491 Specdb::NmrOneD 160492 Specdb::NmrOneD 160493 Specdb::NmrOneD 160494 Specdb::NmrOneD 160495 Specdb::NmrOneD 160496 Specdb::NmrOneD 160497 Specdb::NmrOneD 160498 Specdb::NmrOneD 160499 Specdb::NmrOneD 160500 Specdb::NmrOneD 160501 Specdb::NmrOneD 160502 Specdb::NmrOneD 160503 Specdb::NmrOneD 160504 Specdb::NmrOneD 160505 Specdb::NmrOneD 160506 Specdb::NmrOneD 160507 Specdb::NmrOneD 160508 Specdb::NmrOneD 160509 HMDB30025 #<Reference:0x000055ce325ae3e8>