{"ymdb_id":"YMDB15935","created_at":"2016-08-03T23:49:15.000Z","updated_at":"2016-09-11T18:50:45.000Z","name":"2-Methylthiolan-3-one","cas":null,"state":null,"melting_point":null,"description":"2-Methylthiolan-3-one belongs to the class of chemical entities known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.","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-methylthiolan-3-one","traditional_iupac":"2-methylthiolan-3-one","logp":"1.1231824766666665","pka":null,"alogps_solubility":"1.75e+01 g/l","alogps_logp":"0.60","alogps_logs":"-0.82","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"0","polar_surface_area":"17.07","refractivity":"31.3584","polarizability":"12.048667453731408","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.62472403177857","pka_strongest_acidic":"17.013020403938757","bioavailability":"1","number_of_rings":"1","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":[]}