1.0 2010-04-08 22:13:42 UTC 2019-11-26 03:16:08 UTC FDB018424 (S)-3-Methylthiohexyl hexanoate Constituent of volatile oil of yellow passion fruit (Passiflora edulis f. flavicarpa). (S)-3-Methylthiohexyl hexanoate is found in fruits. C13H26O2S 246.409 246.165350766 3-(methylsulfanyl)hexyl hexanoate 3-(methylsulfanyl)hexyl hexanoate 145937-82-2 CCCCCC(=O)OCCC(CCC)SC InChI=1S/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3 YCHLQQVZMIQEAC-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty acid esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Dialkylthioethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkylthioether Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thioether logp 4.93 ALOGPS logs -4.78 ALOGPS solubility 4.13e-03 g/l ALOGPS logp 4.24 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-(methylsulfanyl)hexyl hexanoate ChemAxon average_mass 246.409 ChemAxon mono_mass 246.165350766 ChemAxon smiles CCCCCC(=O)OCCC(CCC)SC ChemAxon formula C13H26O2S ChemAxon inchi InChI=1S/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3 ChemAxon inchikey YCHLQQVZMIQEAC-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 71.27 ChemAxon polarizability 30.33 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10126 Specdb::CMs 150751 Specdb::MsMs 57870 Specdb::MsMs 57871 Specdb::MsMs 57872 Specdb::MsMs 113676 Specdb::MsMs 113677 Specdb::MsMs 113678 Specdb::MsMs 2320421 Specdb::MsMs 2320422 Specdb::MsMs 2320423 Specdb::MsMs 2619029 Specdb::MsMs 2619030 Specdb::MsMs 2619031 HMDB38947 #<Reference:0x000055ce3246e2f8> Fruits Unknown generic