Record Information
Version1.0
Creation date2010-04-08 22:13:20 UTC
Update date2019-11-26 03:15:17 UTC
Primary IDFDB017819
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameThiiranepropanenitrile
DescriptionThiiranepropanenitrile belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. Thiiranepropanenitrile has been detected, but not quantified in, brassicas. This could make thiiranepropanenitrile a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Thiiranepropanenitrile.
CAS Number54096-45-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility6.11 g/LALOGPS
logP1.28ALOGPS
logP0.63ChemAxon
logS-1.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.49 m³·mol⁻¹ChemAxon
Polarizability12.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H7NS
IUPAC name3-(thiiran-2-yl)propanenitrile
InChI IdentifierInChI=1S/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2
InChI KeyZAGXORSINWAUSP-UHFFFAOYSA-N
Isomeric SMILESN#CCCC1CS1
Average Molecular Weight113.181
Monoisotopic Molecular Weight113.029919919
Classification
Description Belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiiranes
Sub ClassNot Available
Direct ParentThiiranes
Alternative Parents
Substituents
  • Dialkylthioether
  • Thioether
  • Thiirane
  • 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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSThiiranepropanenitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0aou-9000000000-862f9d1b5643b1e62c1dSpectrum
Predicted GC-MSThiiranepropanenitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5900000000-630558ff62e79adfa42a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gba-9000000000-2eb1f3579149a3a948422015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-8671d726670e595180a62015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-5900000000-866f1dcfabc07a3620262015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9800000000-b658c088508d546b6cfc2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-b73450c689ba060b09992015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-514aa2082b9b1fbdcd862021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9600000000-77d932d60f52f56b02742021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r5-9100000000-f8e17f0fafe9de9e5a302021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9800000000-c897a78892d98fa0d4442021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gx3-9100000000-d11e7650bdee3bd81aa12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-d70c3b1494a9cc5af3bb2021-09-24View Spectrum
NMRNot Available
ChemSpider ID90879
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID100582
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38460
CRC / DFC (Dictionary of Food Compounds) IDCXS98-T:LBF13-A
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
Processing...
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