1.0 2010-04-08 22:15:46 UTC 2018-05-29 01:51:50 UTC FDB021546 3-(Methylthio)-2-butanone It is used as a food additive 2-Butanone, 3-(methylthio)- 3-(Methylsulfanyl)-2-butanone 3-(Methylthio)-2-butanone dl-3-(Methylthio)-2-butanone C5H10OS 118.197 118.045235632 3-(methylsulfanyl)butan-2-one 3-(methylsulfanyl)butan-2-one 99315-41-0 CSC(C)C(C)=O InChI=1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3 HFVLNCDRAMUMCC-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 Dialkylthioethers Hydrocarbon derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Dialkylthioether Hydrocarbon derivative Ketone Organic oxide Organosulfur compound Sulfenyl compound Thioether logp 1.48 ALOGPS logs -1.25 ALOGPS solubility 6.72e+00 g/l ALOGPS logp 1.29 ChemAxon pka_strongest_acidic 18.77 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 3-(methylsulfanyl)butan-2-one ChemAxon average_mass 118.197 ChemAxon mono_mass 118.045235632 ChemAxon smiles CSC(C)C(C)=O ChemAxon formula C5H10OS ChemAxon inchi InChI=1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3 ChemAxon inchikey HFVLNCDRAMUMCC-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 33.17 ChemAxon polarizability 13.08 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17081 Specdb::CMs 172110 Specdb::MsIr 9295 Specdb::MsIr 9296 Specdb::MsMs 48804 Specdb::MsMs 48805 Specdb::MsMs 48806 Specdb::MsMs 141213 Specdb::MsMs 141214 Specdb::MsMs 141215 Specdb::MsMs 3054770 Specdb::MsMs 3054771 Specdb::MsMs 3054772 Specdb::MsMs 3115938 Specdb::MsMs 3115939 Specdb::MsMs 3115940 Specdb::NmrOneD 47442 Specdb::NmrOneD 47443 Specdb::NmrOneD 47444 Specdb::NmrOneD 47445 Specdb::NmrOneD 47446 Specdb::NmrOneD 47447 Specdb::NmrOneD 47448 Specdb::NmrOneD 47449 Specdb::NmrOneD 47450 Specdb::NmrOneD 47451 Specdb::NmrOneD 47452 Specdb::NmrOneD 47453 Specdb::NmrOneD 47454 Specdb::NmrOneD 47455 Specdb::NmrOneD 47456 Specdb::NmrOneD 47457 Specdb::NmrOneD 47458 Specdb::NmrOneD 47459 Specdb::NmrOneD 47460 Specdb::NmrOneD 47461 HMDB41558 #<Reference:0x000055ce326c4728>