1.0 2010-04-08 22:12:16 UTC 2015-07-20 23:26:05 UTC FDB016148 S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate Flavouring agent 2,5-Dimethyl-3-(thioisovaleryl)furan 2,5-Dimethyl-3-thioisovaleryl furan 2,5-Dimethyl-3-thioisovalerylfuran 3-(Isovalerylthio)-2,5-dimethylfuran FEMA 3482 Isovaleric acid, thio-, S-2,5-dimethyl-3-furyl ester S-(2,5-Dimethyl-3-furanyl) 3-methylbutanethioate S-(2,5-Dimethyl-3-furyl) 3-methylbutanethioate S-(2,5-Dimethyl-3-furyl) thioisovalerate C11H16O2S 212.309 212.087100446 1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one 1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one 55764-28-8 CC(C)CC(=O)SC1=C(C)OC(C)=C1 InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3 XFNLWIPNTYNNJX-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Aryl thioethers Organic compounds Organosulfur compounds Thioethers Aryl thioethers Aromatic heteromonocyclic compounds Carbonyl compounds Carbothioic S-esters Carboxylic acids and derivatives Fatty acyl thioesters Furans Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Sulfenyl compounds Thioesters Aromatic heteromonocyclic compound Aryl thioether Carbonyl group Carbothioic s-ester Carboxylic acid derivative Fatty acyl thioester Furan Heteroaromatic compound Hydrocarbon derivative Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sulfenyl compound Thiocarboxylic acid ester Thiocarboxylic acid or derivatives logp 3.09 ALOGPS logs -3.63 ALOGPS solubility 4.97e-02 g/l ALOGPS logp 3.03 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one ChemAxon average_mass 212.309 ChemAxon mono_mass 212.087100446 ChemAxon smiles CC(C)CC(=O)SC1=C(C)OC(C)=C1 ChemAxon formula C11H16O2S ChemAxon inchi InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3 ChemAxon inchikey XFNLWIPNTYNNJX-UHFFFAOYSA-N ChemAxon polar_surface_area 30.21 ChemAxon refractivity 60.22 ChemAxon polarizability 23.92 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11519 Specdb::CMs 146042 Specdb::MsMs 98043 Specdb::MsMs 98044 Specdb::MsMs 98045 Specdb::MsMs 162873 Specdb::MsMs 162874 Specdb::MsMs 162875 Specdb::MsMs 2454697 Specdb::MsMs 2454698 Specdb::MsMs 2454699 Specdb::MsMs 2484231 Specdb::MsMs 2484232 Specdb::MsMs 2484233 HMDB37153 #<Reference:0x000055ce33429918> roasted