Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:05:44 UTC
Update date2018-01-23 18:57:28 UTC
Primary IDFDB003269
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDihydro-3(2H)-thiophenone
DescriptionPresent 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.
CAS Number1003-04-9
Structure
Thumb
Synonyms
SynonymSource
3-oxo-2,3,4, 5-TetrahydrothiopheneHMDB
3-oxo-2,3,4,5-TetrahydrothiopheneHMDB
3-OxotetrahydrothiopheneHMDB
3-TetrahydrothiophenoneHMDB
3-ThiacyclopentanoneHMDB
3-ThiolanoneHMDB
3-ThiophanoneHMDB
4,5-Dihydro-3(2H)thiophenoneHMDB
Dihydro-3-(2H)-thiophenoneHMDB
Dihydro-3-(2H)-thiophenone (tetrahydrothiophen-3-one)HMDB
Dihydrothiophen-3(2H)-oneHMDB
FEMA 3266HMDB
Tetrahydro-thiophen-3-oneHMDB
Tetrahydrothiophen-3-oneHMDB
Tetrahydrothiophene-3-oneHMDB
Thiolan-3-oneHMDB
3-Oxo-2,3,4, 5-tetrahydrothiophenebiospider
3-Oxo-2,3,4,5-tetrahydrothiophenebiospider
3(2H)-Thiophenone, dihydro-biospider
dihydro-3-(2H)-thiophenone (tetrahydrothiophen-3-one)biospider
tetrahydro-thiophen-3-onebiospider
Predicted Properties
PropertyValueSource
Water Solubility38.4 g/LALOGPS
logP-0.1ALOGPS
logP0.55ChemAxon
logS-0.43ALOGPS
pKa (Strongest Acidic)18.41ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.86 m³·mol⁻¹ChemAxon
Polarizability10.17 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H6OS
IUPAC namethiolan-3-one
InChI IdentifierInChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2
InChI KeyDSXFPRKPFJRPIB-UHFFFAOYSA-N
Isomeric SMILESO=C1CCSC1
Average Molecular Weight102.155
Monoisotopic Molecular Weight102.013935504
Classification
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolanes
Sub ClassNot Available
Direct ParentThiolanes
Alternative Parents
Substituents
  • Thiolane
  • Cyclic ketone
  • Ketone
  • Dialkylthioether
  • Thioether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 47.03%; H 5.92%; O 15.66%; S 31.39%DFC
Melting PointNot Available
Boiling PointBp7 58°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06vl-9000000000-8920a03b7f602925528cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-7900000000-d57d2cdd3d0696b386d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5900000000-a741a9b25e6b72552b40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-67d262f4d56bb8ebe811View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uk9-9700000000-a789186f119cc8dc97a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zmi-9300000000-4852f51e992b471ea1d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-9000000000-aa29fcae8cafcad89af6View in MoNA
ChemSpider ID55193
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61252
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31242
CRC / DFC (Dictionary of Food Compounds) IDCVJ35-R:CVJ35-R
EAFUS ID925
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005811
SuperScent ID61252
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
butter
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
buttery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference