Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:38:22 UTC
Updated at2024-09-11 23:38:22 UTC
NP-MRD IDNP0339805
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-oxo-6-methylthiohexanoate
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
2-oxo-6-Methylthiohexanoic acidGenerator
Chemical FormulaC7H11O3S
Average Mass175.2200 Da
Monoisotopic Mass175.04344 Da
IUPAC Name6-(methylsulfanyl)-2-oxohexanoate
Traditional Name6-(methylsulfanyl)-2-oxohexanoate
CAS Registry NumberNot Available
SMILES
CSCCCCC(=O)C([O-])=O
InChI Identifier
InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)/p-1
InChI KeyGRUGZHAOXOPASC-UHFFFAOYSA-M
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 medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Thia fatty acid
  • Alpha-keto acid
  • Fatty acyl
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP1.39ALOGPS
logP1.86ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.54ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.26 m³·mol⁻¹ChemAxon
Polarizability17.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030355
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44237195
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available