1.0 2010-04-08 22:14:31 UTC 2015-07-21 06:37:44 UTC FDB019684 1-(2-Thienyl)-1,2-propanedione Flavouring ingredient. Component of flavourants produced by reaction of H2S and glucose 1-(2-Thienyl)propane-1,2-dione 1,2-Propanedione, 1-(2-thienyl)- 2-Pyruvoylthiophene C7H6O2S 154.186 154.008850126 1-(thiophen-2-yl)propane-1,2-dione 1-(thiophen-2-yl)propane-1,2-dione 13678-69-8 CC(=O)C(=O)C1=CC=CS1 InChI=1S/C7H6O2S/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3 FDYDDUUWFJQMQC-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group. Aryl ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic heteromonocyclic compounds Alpha-diketones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Thiophenes Alpha-diketone Aromatic heteromonocyclic compound Aryl ketone Heteroaromatic compound Hydrocarbon derivative Organic oxide Organoheterocyclic compound Thiophene logp 1.47 ALOGPS logs -2.37 ALOGPS solubility 6.56e-01 g/l ALOGPS logp 1.73 ChemAxon pka_strongest_acidic 16.87 ChemAxon pka_strongest_basic -8.7 ChemAxon iupac 1-(thiophen-2-yl)propane-1,2-dione ChemAxon average_mass 154.186 ChemAxon mono_mass 154.008850126 ChemAxon smiles CC(=O)C(=O)C1=CC=CS1 ChemAxon formula C7H6O2S ChemAxon inchi InChI=1S/C7H6O2S/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3 ChemAxon inchikey FDYDDUUWFJQMQC-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 38.7 ChemAxon polarizability 14.86 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20921 Specdb::CMs 171049 Specdb::MsMs 312568 Specdb::MsMs 312569 Specdb::MsMs 312570 Specdb::MsMs 357853 Specdb::MsMs 357854 Specdb::MsMs 357855 Specdb::MsMs 2773157 Specdb::MsMs 2773158 Specdb::MsMs 2773159 Specdb::MsMs 2904921 Specdb::MsMs 2904922 Specdb::MsMs 2904923 Specdb::MsIr 8460 Specdb::MsIr 8461 HMDB40002 #<Reference:0x000055ce306a9628>