Np mrd loader

Record Information
Version2.0
Created at2024-09-11 10:22:15 UTC
Updated at2024-09-11 10:22:15 UTC
NP-MRD IDNP0337332
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Hydroxy-5-methyl-3(2H)-thiophenone
Description4-Hydroxy-5-methyl-3(2H)-thiophenone 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. 4-Hydroxy-5-methyl-3(2H)-thiophenone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC5H6O2S
Average Mass130.1650 Da
Monoisotopic Mass130.00885 Da
IUPAC Name4-hydroxy-5-methyl-2,3-dihydrothiophen-3-one
Traditional Name4-hydroxy-5-methyl-2H-thiophen-3-one
CAS Registry NumberNot Available
SMILES
CC1=C(O)C(=O)CS1
InChI Identifier
InChI=1S/C5H6O2S/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
InChI KeyGIVVLEIYPVKDNV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassVinylogous thioesters
Sub ClassNot Available
Direct ParentVinylogous thioesters
Alternative Parents
Substituents
  • Vinylogous thioester
  • 2,3-dihydrothiophene
  • Cyclic ketone
  • Thioenolether
  • Ketone
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.02ALOGPS
logP0.12ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)4.97ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.97 m³·mol⁻¹ChemAxon
Polarizability12.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033548
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011612
KNApSAcK IDNot Available
Chemspider ID15354200
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22752005
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available