1.0 2010-04-08 22:12:17 UTC 2019-11-26 03:12:51 UTC FDB016195 1-(Methylthio)-2-butanone Constituent of coffee concentrate. Flavouring agent. 1-(Methylthio)-2-butanone is found in coffee and coffee products. 1-(Methylthio)-2-butanone FEMA 3207 C5H10OS 118.197 118.045235632 1-(methylsulfanyl)butan-2-one 1-(methylsulfanyl)butan-2-one 13678-58-5 CCC(=O)CSC InChI=1S/C5H10OS/c1-3-5(6)4-7-2/h3-4H2,1-2H3 GOAGGJDTOMPTSA-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 1.65 ALOGPS logs -1.16 ALOGPS solubility 8.21e+00 g/l ALOGPS logp 1.42 ChemAxon pka_strongest_acidic 18.82 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 1-(methylsulfanyl)butan-2-one ChemAxon average_mass 118.197 ChemAxon mono_mass 118.045235632 ChemAxon smiles CCC(=O)CSC ChemAxon formula C5H10OS ChemAxon inchi InChI=1S/C5H10OS/c1-3-5(6)4-7-2/h3-4H2,1-2H3 ChemAxon inchikey GOAGGJDTOMPTSA-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 33.3 ChemAxon polarizability 13.21 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7461 Specdb::MsIr 7462 Specdb::CMs 21860 Specdb::CMs 164426 Specdb::NmrOneD 139390 Specdb::NmrOneD 139391 Specdb::NmrOneD 139392 Specdb::NmrOneD 139393 Specdb::NmrOneD 139394 Specdb::NmrOneD 139395 Specdb::NmrOneD 139396 Specdb::NmrOneD 139397 Specdb::NmrOneD 139398 Specdb::NmrOneD 139399 Specdb::NmrOneD 139400 Specdb::NmrOneD 139401 Specdb::NmrOneD 139402 Specdb::NmrOneD 139403 Specdb::NmrOneD 139404 Specdb::NmrOneD 139405 Specdb::NmrOneD 139406 Specdb::NmrOneD 139407 Specdb::NmrOneD 139408 Specdb::NmrOneD 139409 Specdb::MsMs 94440 Specdb::MsMs 94441 Specdb::MsMs 94442 Specdb::MsMs 158472 Specdb::MsMs 158473 Specdb::MsMs 158474 Specdb::MsMs 2358273 Specdb::MsMs 2358274 Specdb::MsMs 2358275 Specdb::MsMs 2604650 Specdb::MsMs 2604651 Specdb::MsMs 2604652 HMDB37193 #<Reference:0x0000561270a19f68> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 fishy garlic mushroom oily