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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:46:48 UTC
Update Date2023-02-21 17:26:36 UTC
HMDB IDHMDB0038460
Secondary Accession Numbers
  • HMDB38460
Metabolite Identification
Common 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.
Structure
Thumb
Synonyms
ValueSource
(+-)-ThIIranepropanenitrileHMDB
1-cyano-3,4-EpithiobutaneHMDB, MeSH
4,5-epithio-ValeronitrileHMDB
4,5-EpithiovaleronitrileHMDB
cyano-3,4-EPITHIOBUTANEHMDB
Thiiranepropanenitrile, 9ciHMDB
ThiiranepropanenitrileMeSH
1-Cyano-3,4-epithiobutane, (+-)-isomerMeSH
Chemical FormulaC5H7NS
Average Molecular Weight113.181
Monoisotopic Molecular Weight113.029919919
IUPAC Name3-(thiiran-2-yl)propanenitrile
Traditional Name3-(thiiran-2-yl)propanenitrile
CAS Registry Number54096-45-6
SMILES
N#CCCC1CS1
InChI Identifier
InChI=1S/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2
InChI KeyZAGXORSINWAUSP-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility13520 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017819
KNApSAcK IDC00054741
Chemspider ID90879
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100582
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1632241
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .