1.0 2010-04-08 22:14:42 UTC 2015-07-21 06:40:38 UTC FDB019945 3-Acetyl-1,2-dithiolane Produced by thermal degradation of thiamine and by Maillard reaction of cysteine. Component of model meat aroma systems 1-(1,2-Dithian-3-yl)ethanone 1,2-Dithiolane, 3-acetyl C5H8OS2 148.246 148.001656258 1-(1,2-dithiolan-3-yl)ethan-1-one 1-(1,2-dithiolan-3-yl)ethanone 89712-89-0 CC(=O)C1CCSS1 InChI=1S/C5H8OS2/c1-4(6)5-2-3-7-8-5/h5H,2-3H2,1H3 OEBJHVCWENCTLE-UHFFFAOYSA-N belongs to the class of organic compounds known as 1,2-dithiolanes. These are organic compounds containing a 1,2-dithiolane ring. 1,2-dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 2- ring positions. 1,2-dithiolanes Organic compounds Organoheterocyclic compounds Dithiolanes 1,2-dithiolanes Aliphatic heteromonocyclic compounds Hydrocarbon derivatives Ketones Organic disulfides Organic oxides 1,2-dithiolane Aliphatic heteromonocyclic compound Carbonyl group Hydrocarbon derivative Ketone Organic disulfide Organic oxide Organic oxygen compound Organooxygen compound logp 1.15 ALOGPS logs -1.59 ALOGPS solubility 3.85e+00 g/l ALOGPS logp 1.15 ChemAxon pka_strongest_acidic 17.56 ChemAxon pka_strongest_basic -7.6 ChemAxon iupac 1-(1,2-dithiolan-3-yl)ethan-1-one ChemAxon average_mass 148.246 ChemAxon mono_mass 148.001656258 ChemAxon smiles CC(=O)C1CCSS1 ChemAxon formula C5H8OS2 ChemAxon inchi InChI=1S/C5H8OS2/c1-4(6)5-2-3-7-8-5/h5H,2-3H2,1H3 ChemAxon inchikey OEBJHVCWENCTLE-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 39.31 ChemAxon polarizability 14.65 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13831 Specdb::CMs 147072 Specdb::MsIr 8817 Specdb::MsIr 8818 Specdb::MsMs 296512 Specdb::MsMs 296513 Specdb::MsMs 296514 Specdb::MsMs 337834 Specdb::MsMs 337835 Specdb::MsMs 337836 Specdb::MsMs 2271018 Specdb::MsMs 2271019 Specdb::MsMs 2271020 Specdb::MsMs 3068506 Specdb::MsMs 3068507 Specdb::MsMs 3068508 Specdb::NmrOneD 39182 Specdb::NmrOneD 39183 Specdb::NmrOneD 39184 Specdb::NmrOneD 39185 Specdb::NmrOneD 39186 Specdb::NmrOneD 39187 Specdb::NmrOneD 39188 Specdb::NmrOneD 39189 Specdb::NmrOneD 39190 Specdb::NmrOneD 39191 Specdb::NmrOneD 39192 Specdb::NmrOneD 39193 Specdb::NmrOneD 39194 Specdb::NmrOneD 39195 Specdb::NmrOneD 39196 Specdb::NmrOneD 39197 Specdb::NmrOneD 39198 Specdb::NmrOneD 39199 Specdb::NmrOneD 39200 Specdb::NmrOneD 39201 HMDB40230 #<Reference:0x000055ce323c7ca0>