1.0 2010-04-08 22:09:29 UTC 2015-07-20 22:38:19 UTC FDB011135 3-Acetylthiophene Maillard product; organoleptic 1-(3-Thienyl)-ethanone 1-(3-Thienyl)ethanone 1-(3-Thienyl)ethanone, 9CI 1-(thiophen-3-yl)ethanone 1-thien-3-ylethanone 3-Acetothienone Ethanone, 1-(3-thienyl)- Ketone, methyl 3-thienyl Methyl 3-thienyl ketone Methyl-3-thienyl ketone C6H6OS 126.176 126.013935504 1-(thiophen-3-yl)ethan-1-one 3-acetylthiophene 1468-83-3 CC(=O)C1=CSC=C1 InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3 RNIDWJDZNNVFDY-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Aryl alkyl ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic heteromonocyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Thiophenes Aromatic heteromonocyclic compound Aryl alkyl ketone Heteroaromatic compound Hydrocarbon derivative Organic oxide Organoheterocyclic compound Thiophene logp 1.32 ALOGPS logs -2.16 ALOGPS solubility 8.71e-01 g/l ALOGPS melting_point Mp 61-62° logp 1.31 ChemAxon pka_strongest_acidic 15.62 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 1-(thiophen-3-yl)ethan-1-one ChemAxon average_mass 126.176 ChemAxon mono_mass 126.013935504 ChemAxon smiles CC(=O)C1=CSC=C1 ChemAxon formula C6H6OS ChemAxon inchi InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3 ChemAxon inchikey RNIDWJDZNNVFDY-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 33.57 ChemAxon polarizability 12.74 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 5983 Specdb::MsIr 5984 Specdb::CMs 9674 Specdb::CMs 136711 Specdb::CMs 144445 Specdb::MsMs 92226 Specdb::MsMs 92227 Specdb::MsMs 92228 Specdb::MsMs 155811 Specdb::MsMs 155812 Specdb::MsMs 155813 Specdb::MsMs 2279354 Specdb::MsMs 2279355 Specdb::MsMs 2279356 Specdb::MsMs 3090277 Specdb::MsMs 3090278 Specdb::MsMs 3090279 HMDB33134 #<Reference:0x000055ce32ca3b08>