Record Information
Version1.0
Creation date2010-04-08 22:13:27 UTC
Update date2019-11-26 03:15:34 UTC
Primary IDFDB018018
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameThiiraneacetonitrile
DescriptionThiiraneacetonitrile belongs to the class of organic compounds known as epithionitriles. These are organoheterocyclic compounds made up of a carbon atom linked to a thiirane ring and a carbonitrile group. Thiiraneacetonitrile has been detected, but not quantified in, brassicas and cauliflowers (Brassica oleracea var. botrytis). This could make thiiraneacetonitrile a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Thiiraneacetonitrile.
CAS Number58130-93-1
Structure
Thumb
Synonyms
SynonymSource
(+-)-ThIIraneacetonitrileHMDB
(Cyanomethyl)thiiraneHMDB
1-cyano-2,3-EpithiopropaneHMDB
3,4-EpithiobutanenitrileHMDB, MeSH
Thiiraneacetonitrile, 9ciHMDB
3,4-Epithiobutanenitrile, (+-)-isomerMeSH
3,4-Epithiobutanenitrile, (35S(+-))-isomerMeSH
(+-)-thIIraneacetonitrilebiospider
1-Cyano-2,3-epithiopropanedb_source
ThIIraneacetonitrile, (+-)-biospider
Thiiraneacetonitrile, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility11.4 g/LALOGPS
logP0.7ALOGPS
logP0.34ChemAxon
logS-0.94ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.73 m³·mol⁻¹ChemAxon
Polarizability10.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H5NS
IUPAC name2-(thiiran-2-yl)acetonitrile
InChI IdentifierInChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2
InChI KeyBKIZJNMVTRYGSW-UHFFFAOYSA-N
Isomeric SMILESN#CCC1CS1
Average Molecular Weight99.154
Monoisotopic Molecular Weight99.014269855
Classification
Description Belongs to the class of organic compounds known as epithionitriles. These are organoheterocyclic compounds made up of a carbon atom linked to a thiirane ring and a carbonitrile group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiiranes
Sub ClassEpithionitriles
Direct ParentEpithionitriles
Alternative Parents
Substituents
  • Epithionitrile
  • Dialkylthioether
  • Thioether
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 48.45%; H 5.08%; N 14.13%; S 32.34%DFC
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-MS
TypeDescriptionSplash KeyView
Predicted GC-MSThiiraneacetonitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pb9-9000000000-1c216cd571daa12f05d3Spectrum
Predicted GC-MSThiiraneacetonitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4900000000-ac53d61e65fb8308baf8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-9000000000-08ca1a3e195b2f30145fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-d3fa89fa624ef9403bd8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-c794ef8669cd47b46ce0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-277dffcb9b9b544df53cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ac0-9000000000-b4d52bb1f77dabdb9f25Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-2295bb4aca7ad9f77d8dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udl-9700000000-7802ddf8b78b0ff38ee4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kg-9000000000-dc13cd30ce69426d51a5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-67ad8a10982d5b93e7d9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-9000000000-4e21885152a9aa207684Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ow-9000000000-68b3c5124eef3b518403Spectrum
NMRNot Available
ChemSpider ID131180
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID148821
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38624
CRC / DFC (Dictionary of Food Compounds) IDCXT00-P:LDM83-S
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