1.0 2010-04-08 22:14:23 UTC 2018-05-29 01:42:09 UTC FDB019481 4-Mercapto-5-methyl-3(2H)-thiophenone Constituent of a synthetic roast meat-like odour produced from reaction of 4-Hydroxy-5-methyl-3(2H)-furanone <ht>DNB59-U</ht> with H2S C5H6OS2 146.231 145.986006194 5-methyl-4-sulfanyl-2,3-dihydrothiophen-3-one 5-methyl-4-sulfanyl-2H-thiophen-3-one 26486-09-9 CC1=C(S)C(=O)CS1 InChI=1S/C5H6OS2/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3 PQKQGARVVUSJKY-UHFFFAOYSA-N belongs to the class of organic compounds known as vinylogous thioesters. These are organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety. Vinylogous thioesters Organic compounds Organic acids and derivatives Vinylogous thioesters Aliphatic heteromonocyclic compounds Alkylthiols Cyclic ketones Dihydrothiophenes Hydrocarbon derivatives Organic oxides Thioenol ethers Thioenols 2,3-dihydrothiophene Aliphatic heteromonocyclic compound Alkylthiol Carbonyl group Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Organosulfur compound Thioenol Thioenolether Vinylogous thioester logp 2.19 ALOGPS logs -1.57 ALOGPS solubility 3.91e+00 g/l ALOGPS logp 0.63 ChemAxon pka_strongest_acidic 5.08 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 5-methyl-4-sulfanyl-2,3-dihydrothiophen-3-one ChemAxon average_mass 146.231 ChemAxon mono_mass 145.986006194 ChemAxon smiles CC1=C(S)C(=O)CS1 ChemAxon formula C5H6OS2 ChemAxon inchi InChI=1S/C5H6OS2/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3 ChemAxon inchikey PQKQGARVVUSJKY-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 41.1 ChemAxon polarizability 14.37 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9367 Specdb::CMs 172549 Specdb::MsIr 8363 Specdb::MsIr 8364 Specdb::MsIr 8365 Specdb::NmrOneD 36282 Specdb::NmrOneD 36283 Specdb::NmrOneD 36284 Specdb::NmrOneD 36285 Specdb::NmrOneD 36286 Specdb::NmrOneD 36287 Specdb::NmrOneD 36288 Specdb::NmrOneD 36289 Specdb::NmrOneD 36290 Specdb::NmrOneD 36291 Specdb::NmrOneD 36292 Specdb::NmrOneD 36293 Specdb::NmrOneD 36294 Specdb::NmrOneD 36295 Specdb::NmrOneD 36296 Specdb::NmrOneD 36297 Specdb::NmrOneD 36298 Specdb::NmrOneD 36299 Specdb::NmrOneD 36300 Specdb::NmrOneD 36301 Specdb::MsMs 85386 Specdb::MsMs 85387 Specdb::MsMs 85388 Specdb::MsMs 147480 Specdb::MsMs 147481 Specdb::MsMs 147482 Specdb::MsMs 2830858 Specdb::MsMs 2830859 Specdb::MsMs 2830860 Specdb::MsMs 2848640 Specdb::MsMs 2848641 Specdb::MsMs 2848642 HMDB39828 #<Reference:0x000055ce30ad9388>