1.0 2010-04-08 22:05:44 UTC 2019-11-26 02:58:45 UTC FDB003269 Dihydro-3(2H)-thiophenone Present in cooked beef, coffee, roast filbert and roasted peanut. Food flavouring agent. Dihydro-3(2H)-thiophenone is found in coffee and coffee products, animal foods, and nuts. 3-Oxo-2,3,4, 5-tetrahydrothiophene 3-Oxo-2,3,4,5-tetrahydrothiophene 3-Oxotetrahydrothiophene 3-Tetrahydrothiophenone 3-Thiacyclopentanone 3-Thiolanone 3-Thiophanone 3(2H)-Thiophenone, dihydro- 4,5-Dihydro-3(2H)thiophenone Dihydro-3-(2H)-thiophenone dihydro-3-(2H)-thiophenone (tetrahydrothiophen-3-one) Dihydrothiophen-3(2H)-one FEMA 3266 tetrahydro-thiophen-3-one Tetrahydrothiophen-3-one Tetrahydrothiophene-3-one Thiolan-3-one C4H6OS 102.155 102.013935504 thiolan-3-one thiolan-3-one 1003-04-9 O=C1CCSC1 InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2 DSXFPRKPFJRPIB-UHFFFAOYSA-N belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Thiolanes Organic compounds Organoheterocyclic compounds Thiolanes Aliphatic heteromonocyclic compounds Cyclic ketones Dialkylthioethers Hydrocarbon derivatives Organic oxides Aliphatic heteromonocyclic compound Carbonyl group Cyclic ketone Dialkylthioether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Thioether Thiolane Liquid logp -0.10 ALOGPS logs -0.43 ALOGPS solubility 3.84e+01 g/l ALOGPS logp 0.55 ChemAxon pka_strongest_acidic 18.41 ChemAxon pka_strongest_basic -7.6 ChemAxon iupac thiolan-3-one ChemAxon average_mass 102.155 ChemAxon mono_mass 102.013935504 ChemAxon smiles O=C1CCSC1 ChemAxon formula C4H6OS ChemAxon inchi InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2 ChemAxon inchikey DSXFPRKPFJRPIB-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 26.86 ChemAxon polarizability 10.17 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4243 Specdb::MsIr 4244 Specdb::CMs 14461 Specdb::CMs 136975 Specdb::CMs 144709 Specdb::NmrOneD 18382 Specdb::NmrOneD 18383 Specdb::NmrOneD 18384 Specdb::NmrOneD 18385 Specdb::NmrOneD 18386 Specdb::NmrOneD 18387 Specdb::NmrOneD 18388 Specdb::NmrOneD 18389 Specdb::NmrOneD 18390 Specdb::NmrOneD 18391 Specdb::NmrOneD 18392 Specdb::NmrOneD 18393 Specdb::NmrOneD 18394 Specdb::NmrOneD 18395 Specdb::NmrOneD 18396 Specdb::NmrOneD 18397 Specdb::NmrOneD 18398 Specdb::NmrOneD 18399 Specdb::NmrOneD 18400 Specdb::NmrOneD 18401 Specdb::MsMs 78777 Specdb::MsMs 78778 Specdb::MsMs 78779 Specdb::MsMs 139224 Specdb::MsMs 139225 Specdb::MsMs 139226 Specdb::MsMs 2464011 Specdb::MsMs 2464012 Specdb::MsMs 2464013 Specdb::MsMs 2502167 Specdb::MsMs 2502168 Specdb::MsMs 2502169 HMDB31242 #<Reference:0x000055ce2f22be58> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Nuts Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 butter buttery clam garlic green meaty vegetable