1.0 2010-04-08 22:09:44 UTC 2015-07-20 22:41:47 UTC FDB011612 4-Hydroxy-5-methyl-3(2H)-thiophenone Roasted meat-like flavour component C5H6O2S 130.165 130.008850126 4-hydroxy-5-methyl-2,3-dihydrothiophen-3-one 4-hydroxy-5-methyl-2H-thiophen-3-one 26494-09-7 CC1=C(O)C(=O)CS1 InChI=1S/C5H6O2S/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3 GIVVLEIYPVKDNV-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 Cyclic ketones Dihydrothiophenes Hydrocarbon derivatives Organic oxides Thioenol ethers 2,3-dihydrothiophene Aliphatic heteromonocyclic compound Carbonyl group Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Thioenolether Vinylogous thioester logp -0.02 ALOGPS logs -0.61 ALOGPS solubility 3.19e+01 g/l ALOGPS logp 0.12 ChemAxon pka_strongest_acidic 4.97 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 4-hydroxy-5-methyl-2,3-dihydrothiophen-3-one ChemAxon average_mass 130.165 ChemAxon mono_mass 130.008850126 ChemAxon smiles CC1=C(O)C(=O)CS1 ChemAxon formula C5H6O2S ChemAxon inchi InChI=1S/C5H6O2S/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3 ChemAxon inchikey GIVVLEIYPVKDNV-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 34.97 ChemAxon polarizability 12.36 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6131 Specdb::MsIr 6132 Specdb::MsIr 6133 Specdb::CMs 22538 Specdb::CMs 43354 Specdb::CMs 130413 Specdb::CMs 138147 Specdb::MsMs 55524 Specdb::MsMs 55525 Specdb::MsMs 55526 Specdb::MsMs 110688 Specdb::MsMs 110689 Specdb::MsMs 110690 Specdb::MsMs 2662165 Specdb::MsMs 2662166 Specdb::MsMs 2662167 Specdb::MsMs 3020526 Specdb::MsMs 3020527 Specdb::MsMs 3020528 Specdb::NmrOneD 120478 Specdb::NmrOneD 120479 Specdb::NmrOneD 120480 Specdb::NmrOneD 120481 Specdb::NmrOneD 120482 Specdb::NmrOneD 120483 Specdb::NmrOneD 120484 Specdb::NmrOneD 120485 Specdb::NmrOneD 120486 Specdb::NmrOneD 120487 Specdb::NmrOneD 120488 Specdb::NmrOneD 120489 Specdb::NmrOneD 120490 Specdb::NmrOneD 120491 Specdb::NmrOneD 120492 Specdb::NmrOneD 120493 Specdb::NmrOneD 120494 Specdb::NmrOneD 120495 Specdb::NmrOneD 120496 Specdb::NmrOneD 120497 HMDB33548 #<Reference:0x000055ce31743218>