1.0 2010-04-08 22:11:53 UTC 2019-11-26 03:11:46 UTC FDB015526 2-Methyl-3-(methylthio)furan Occurs in coffee and cooked beef aromas. Compd. with intense roasted meat aroma. 2-Methyl-3-(methylthio)furan is found in coffee and coffee products and animal foods. 2-Methyl-3-(methylthio)furan Dimethylthiofuran FEMA 3949 Furan, 2-methyl-3-(methylthio) C6H8OS 128.192 128.029585568 2-methyl-3-(methylsulfanyl)furan 2-methyl-3-(methylsulfanyl)furan 63012-97-5 CSC1=C(C)OC=C1 InChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3 OQVAOEIMSKZGAL-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 Alkylarylthioethers Furans Heteroaromatic compounds Hydrocarbon derivatives Organooxygen compounds Oxacyclic compounds Sulfenyl compounds Alkylarylthioether Aromatic heteromonocyclic compound Aryl thioether Furan Heteroaromatic compound Hydrocarbon derivative Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sulfenyl compound logp 2.24 ALOGPS logs -2.29 ALOGPS solubility 6.57e-01 g/l ALOGPS logp 1.94 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac 2-methyl-3-(methylsulfanyl)furan ChemAxon average_mass 128.192 ChemAxon mono_mass 128.029585568 ChemAxon smiles CSC1=C(C)OC=C1 ChemAxon formula C6H8OS ChemAxon inchi InChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3 ChemAxon inchikey OQVAOEIMSKZGAL-UHFFFAOYSA-N ChemAxon polar_surface_area 13.14 ChemAxon refractivity 36.48 ChemAxon polarizability 13.66 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7294 Specdb::MsIr 7295 Specdb::CMs 2544 Specdb::CMs 133075 Specdb::CMs 140809 Specdb::NmrOneD 274858 Specdb::NmrOneD 274859 Specdb::NmrOneD 274860 Specdb::NmrOneD 274861 Specdb::NmrOneD 274862 Specdb::NmrOneD 274863 Specdb::NmrOneD 274864 Specdb::NmrOneD 274865 Specdb::NmrOneD 274866 Specdb::NmrOneD 274867 Specdb::NmrOneD 274868 Specdb::NmrOneD 274869 Specdb::NmrOneD 274870 Specdb::NmrOneD 274871 Specdb::NmrOneD 274872 Specdb::NmrOneD 274873 Specdb::NmrOneD 274874 Specdb::NmrOneD 274875 Specdb::NmrOneD 274876 Specdb::NmrOneD 274877 Specdb::MsMs 178407 Specdb::MsMs 178408 Specdb::MsMs 178409 Specdb::MsMs 180726 Specdb::MsMs 180727 Specdb::MsMs 180728 Specdb::MsMs 2810816 Specdb::MsMs 2810817 Specdb::MsMs 2810818 Specdb::MsMs 2895604 Specdb::MsMs 2895605 Specdb::MsMs 2895606 HMDB36610 #<Reference:0x000055ce31a93008> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 beefy cheese coffee minty spicy sulfurous