{"ymdb_id":"YMDB15993","created_at":"2016-08-03T23:51:28.000Z","updated_at":"2016-09-11T18:50:55.000Z","name":"Ethyl (methylthio)acetate","cas":null,"state":null,"melting_point":null,"description":"Ethyl (methylthio)acetate belongs to the class of chemical entities known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"ethyl 2-(methylsulfanyl)acetate","traditional_iupac":"ethyl 2-(methylsulfanyl)acetate","logp":"0.8929309276666668","pka":null,"alogps_solubility":"1.40e+01 g/l","alogps_logp":"1.00","alogps_logs":"-0.98","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"4","polar_surface_area":"26.3","refractivity":"34.6416","polarizability":"14.295368310122786","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.155115691568886","pka_strongest_acidic":null,"bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":[],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":19845354,"citation":"Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). \"Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning.\" J Agric Food Chem. 2009 Nov 11;57(21):10313-22."}],"proteins":[]}