1.0 2016-09-30 22:47:13 UTC 2020-04-22 15:08:34 UTC BMDB0001527 BMDB01527 3-Methylthiopropionic acid 3-Methylthiopropanoic acid 3-(Methylthio)propionic acid 3-Methylthiopropionate 3-(Methylsulfanyl)propanoate 3-Methylthiopropanoate 3-(Methylthio)propionate 3-(Methylsulfanyl)propanoic acid 3-(Methylsulphanyl)propanoate 3-(Methylsulphanyl)propanoic acid 3-Methylmercaptopropionate 3-Methylthiopropionate sodium salt 4-Thiapentanoate 4-Thiapentanoic acid 3-Methylthiopropionic acid 3-Methyl-thiopropionate C4H8O2S 120.17 120.02450019 3-(methylsulfanyl)propanoic acid 3-methylthiopropionic acid 646-01-5 CSCCC(O)=O InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6) CAOMCZAIALVUPA-UHFFFAOYSA-N belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Straight chain fatty acids Carbonyl compounds Carboxylic acids Dialkylthioethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Dialkylthioether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Straight chain fatty acid Sulfenyl compound Thioether Aliphatic acyclic compounds Thia fatty acids thia fatty acid Solid logp 0.19 ALOGPS logs -0.63 ALOGPS logp 0.83 ChemAxon pka_strongest_acidic 4.68 ChemAxon iupac 3-(methylsulfanyl)propanoic acid ChemAxon average_mass 120.17 ChemAxon mono_mass 120.02450019 ChemAxon smiles CSCCC(O)=O ChemAxon formula C4H8O2S ChemAxon inchi InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6) ChemAxon inchikey CAOMCZAIALVUPA-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 29.72 ChemAxon polarizability 12.22 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 23995 Specdb::CMs 38107 Specdb::CMs 150983 Specdb::MsMs 102843 Specdb::MsMs 102844 Specdb::MsMs 102845 Specdb::MsMs 168726 Specdb::MsMs 168727 Specdb::MsMs 168728 Specdb::MsMs 2305335 Specdb::MsMs 2305336 Specdb::MsMs 2305337 Specdb::MsMs 2657647 Specdb::MsMs 2657648 Specdb::MsMs 2657649 Specdb::MsIr 1314 Specdb::MsIr 1315 Specdb::MsIr 1316 Specdb::NmrOneD 9482 Specdb::NmrOneD 9483 Specdb::NmrOneD 9484 Specdb::NmrOneD 9485 Specdb::NmrOneD 9486 Specdb::NmrOneD 9487 Specdb::NmrOneD 9488 Specdb::NmrOneD 9489 Specdb::NmrOneD 9490 Specdb::NmrOneD 9491 Specdb::NmrOneD 9492 Specdb::NmrOneD 9493 Specdb::NmrOneD 9494 Specdb::NmrOneD 9495 Specdb::NmrOneD 9496 Specdb::NmrOneD 9497 Specdb::NmrOneD 9498 Specdb::NmrOneD 9499 Specdb::NmrOneD 9500 Specdb::NmrOneD 9501 C08276 FDB022672 547 563 C00001194 1438 CPD-7672 6300 Whitehead, Ian M.; Ohleyer, Eric. Process for the production of carboxylic acids from alcohols using Saccharomyces. U.S. (1997), 6 pp.