{"ymdb_id":"YMDB16078","created_at":"2016-08-03T23:52:52.000Z","updated_at":"2016-09-10T00:52:27.000Z","name":"S-Methylmercaptoethanol","cas":null,"state":null,"melting_point":null,"description":"S-Methylmercaptoethanol, or 2-(Methylthio)ethanol is used as a food additive [EAFUS] (\"EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]\"). 2-(Methylthio)ethanol belongs to the family of Thioethers. These are compounds containing the ester derivative of thiocarboxylic acid,with the general structure R-S-R' (R,R'=alkyl,aryl).","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":"2-(methylsulfanyl)ethan-1-ol","traditional_iupac":"2-(methylthio)ethanol","logp":"0.27379206533333356","pka":null,"alogps_solubility":"7.92e+01 g/l","alogps_logp":"-0.16","alogps_logs":"-0.07","acceptor_count":"1","donor_count":"1","rotatable_bond_count":"2","polar_surface_area":"20.23","refractivity":"25.3872","polarizability":"10.20147559291879","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-2.5574145083290176","pka_strongest_acidic":"15.55186440711244","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":[]}