1.0 2010-04-08 22:10:52 UTC 2019-11-26 03:08:55 UTC FDB013715 Furfuryl thioacetate Present in roasted sesame seed oil, meat flavours and coffee. Furfuryl thioacetate is found in coffee and coffee products and fats and oils. Acetic acid, thio-, s-furfuryl ester Ethanethioic acid, S-(2-furanylmethyl) ester FEMA 3162 Furfuryl thioacetate Furfurylthiol acetate S-(2-Furanylmethyl) ethanethioate S-(2-Furanylmethyl)ethanethioate, 9CI S-(2-Furylmethyl) ethanethioate S-furfuryl ethanethioate S-furfuryl thioacetate C7H8O2S 156.202 156.02450019 1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one 1-[(furan-2-ylmethyl)sulfanyl]ethanone 13678-68-7 CC(=O)SCC1=CC=CO1 InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3 LQOUTUIIYXYBQW-UHFFFAOYSA-N belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Heteroaromatic compounds Organic compounds Organoheterocyclic compounds Heteroaromatic compounds Aromatic heteromonocyclic compounds Carbonyl compounds Carbothioic S-esters Carboxylic acids and derivatives Furans Hydrocarbon derivatives Organic oxides Oxacyclic compounds Sulfenyl compounds Thioesters Aromatic heteromonocyclic compound Carbonyl group Carbothioic s-ester Carboxylic acid derivative Furan Heteroaromatic compound Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Oxacycle Sulfenyl compound Thiocarboxylic acid ester Thiocarboxylic acid or derivatives logp 1.07 ALOGPS logs -2.14 ALOGPS solubility 1.13e+00 g/l ALOGPS logp 1.2 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one ChemAxon average_mass 156.202 ChemAxon mono_mass 156.02450019 ChemAxon smiles CC(=O)SCC1=CC=CO1 ChemAxon formula C7H8O2S ChemAxon inchi InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3 ChemAxon inchikey LQOUTUIIYXYBQW-UHFFFAOYSA-N ChemAxon polar_surface_area 30.21 ChemAxon refractivity 40.92 ChemAxon polarizability 15.94 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6797 Specdb::MsIr 6798 Specdb::CMs 26436 Specdb::CMs 146691 Specdb::MsMs 61818 Specdb::MsMs 61819 Specdb::MsMs 61820 Specdb::MsMs 118425 Specdb::MsMs 118426 Specdb::MsMs 118427 Specdb::MsMs 2737918 Specdb::MsMs 2737919 Specdb::MsMs 2737920 Specdb::MsMs 2970495 Specdb::MsMs 2970496 Specdb::MsMs 2970497 HMDB35088 #<Reference:0x0000561273171db8> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Fats and oils Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 burnt coffee nutty roast roasted sulfury