Record Information
Version1.0
Creation date2015-05-07 20:17:45 UTC
Update date2019-11-26 03:21:55 UTC
Primary IDFDB030852
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nameethylsulfenate
DescriptionEthylsulfenate, also known as ethylsulfenic acid, is a member of the class of compounds known as S-alkylsulfenates. S-alkylsulfenates are organosulfur compounds containing a sulfenic acid, where the sulfur atom is linked to an alkyl group. They have the general formula RSOH, where R is an alkyl group. Ethylsulfenate is soluble (in water) and a very weakly acidic compound (based on its pKa). Ethylsulfenate can be found in a number of food items such as colorado pinyon, wakame, acorn, and green bean, which makes ethylsulfenate a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
EthanesulfenateGenerator
EthanesulphenateGenerator
Ethanesulphenic acidGenerator
Ethylsulfenic acidMetaCyc, Generator
EthylsulphenateGenerator
Ethylsulphenic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility126 g/LALOGPS
logP0.07ALOGPS
logP0.78ChemAxon
logS0.21ALOGPS
pKa (Strongest Acidic)13.97ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.86 m³·mol⁻¹ChemAxon
Polarizability8.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H6OS
IUPAC nameethane-SO-thioperoxol
InChI IdentifierInChI=1S/C2H6OS/c1-2-4-3/h3H,2H2,1H3
InChI KeyHRKZEUPYFXLVQW-UHFFFAOYSA-N
Isomeric SMILESCCSO
Average Molecular Weight78.13
Monoisotopic Molecular Weight78.013935987
Classification
Description Belongs to the class of organic compounds known as s-alkylsulfenates. These are organosulfur compounds containing a sulfenic acid, where the sulfur atom is linked to an alkyl group. They have the general formula RSOH, where R is an alkyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganosulfenic acids and derivatives
Sub ClassOrganosulfenic acids
Direct ParentS-alkylsulfenates
Alternative Parents
Substituents
  • S-alkylsulfenate
  • Sulfenyl compound
  • So-thioperoxol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-72c03e872e843769e97dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-c525c58f8463d929c1fdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-eeb0f094510d4121c2a7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-9000000000-9b96f2e129f9198a6154Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9000000000-2f680525efea2092438aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05ot-9000000000-2aebd52cad06c94c4256Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-a32539837c5b4735ece1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-ff9c437be9955d96c16eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-f9bd9a18598f8929dc19Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-82a597e145f1bb5f662bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-a688d2b92f10537ad233Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-01be8fc9a8be16d3b53bSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference