{"ymdb_id":"YMDB01467","created_at":"2011-07-25T20:41:23.000Z","updated_at":"2016-09-08T18:36:43.000Z","name":"2-methyltetrahydrothiophen-3-one","cas":"13679-85-1","state":null,"melting_point":null,"description":"2-Methyltetrahydrothiophen-3-one is a volatile aroma compound found in yeast extracts and produced during wine fermentation.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"61664","cs_id":"55569","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":["2-Methyl-3-thiolanone","2-methyl-4,5-dihydro-3(2H)-thiophenone","2-Methyldihydro-3(2H)-thiophenone","2-methyltetrahydrothiophene-3-one","2-Methylthiolan-3-one","2-methytetrahydrothiophen-3-one","4,5-dihydro-2-methyl-3(2H)-thiophenone","4,5-dihydro-2-methylthiophen-3(2H)-one","Dihydro-2-methyl-3(2H)-thiophenone","dihydro-2-methylthiophen-3(2H)-one","Dihydro-3(2H)-thiophenone, 2-methyl","Methylthiophen-3-one","Thiolan-3-one, 2-methyl","Thiolan-3-thiol, 2-methyl","Thiophen-3(2H)-one, dihydro-2-methyl"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":20151225,"citation":"Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). \"A new process for wine production by penetration of yeast in uncrushed frozen grapes.\" Appl Biochem Biotechnol 162:1109-1121."},{"pubmed_id":16968089,"citation":"Mahadevan, K., Farmer, L. (2006). \"Key odor impact compounds in three yeast extract pastes.\" J Agric Food Chem 54:7242-7250."}],"proteins":[]}