1.0 2016-10-03 18:32:58 UTC 2020-04-22 15:48:39 UTC BMDB0012134 BMDB12134 1,2-Dihydroxy-3-keto-5-methylthiopentene 1,2-Dihydroxy-5-(methylsulfanyl)pent-1-en-3-one 1,2-Dihydroxy-5-(methylsulphanyl)pent-1-en-3-one Acireductone 1,2-Dihydroxy-3-keto-5-methylthiopentane 1,2-Dihydroxy-3-keto-5-methylthiopentene anion 1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one C6H10O3S 162.207 162.035064876 (1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one (1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one 746507-19-7 CSCCC(=O)C(\O)=C\O InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4- CILXJJLQPTUUSS-XQRVVYSFSA-N belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alpha-branched alpha,beta-unsaturated ketones Acryloyl compounds Alpha-hydroxy ketones Dialkylthioethers Enediols Enones Hydrocarbon derivatives Organic oxides Sulfenyl compounds Vinylogous acids Acryloyl-group Aliphatic acyclic compound Alpha-branched alpha,beta-unsaturated-ketone Alpha-hydroxy ketone Dialkylthioether Enediol Enone Hydrocarbon derivative Ketone Organic oxide Organosulfur compound Sulfenyl compound Thioether Vinylogous acid Aliphatic acyclic compounds aliphatic sulfide enone Solid logp 0.07 ALOGPS logs -1.27 ALOGPS logp 0.81 ChemAxon pka_strongest_acidic 8.31 ChemAxon pka_strongest_basic -4 ChemAxon iupac (1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one ChemAxon average_mass 162.207 ChemAxon mono_mass 162.035064876 ChemAxon smiles CSCCC(=O)C(\O)=C\O ChemAxon formula C6H10O3S ChemAxon inchi InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4- ChemAxon inchikey CILXJJLQPTUUSS-XQRVVYSFSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 41.87 ChemAxon polarizability 16.29 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 3314 Specdb::CMs 39823 Specdb::CMs 132825 Specdb::CMs 140559 Specdb::NmrOneD 95498 Specdb::NmrOneD 95499 Specdb::NmrOneD 95500 Specdb::NmrOneD 95501 Specdb::NmrOneD 95502 Specdb::NmrOneD 95503 Specdb::NmrOneD 95504 Specdb::NmrOneD 95505 Specdb::NmrOneD 95506 Specdb::NmrOneD 95507 Specdb::NmrOneD 95508 Specdb::NmrOneD 95509 Specdb::NmrOneD 95510 Specdb::NmrOneD 95511 Specdb::NmrOneD 95512 Specdb::NmrOneD 95513 Specdb::NmrOneD 95514 Specdb::NmrOneD 95515 Specdb::NmrOneD 95516 Specdb::NmrOneD 95517 Specdb::MsMs 179895 Specdb::MsMs 179896 Specdb::MsMs 179897 Specdb::MsMs 182229 Specdb::MsMs 182230 Specdb::MsMs 182231 Specdb::MsMs 2727167 Specdb::MsMs 2727168 Specdb::MsMs 2727169 Specdb::MsMs 2978213 Specdb::MsMs 2978214 Specdb::MsMs 2978215 Specdb::MsIr 2642 Specdb::MsIr 2643 Specdb::MsIr 2644 C15606 FDB028796 4575316 49252 5462190 CPD-85