Identification

PhytoHub ID
PHUB002338
Name
1-cyano-2,3-epithiopropane
Systematic Name
2-(thiiran-2-yl)acetonitrile
Synonyms
  • (+-)-ThIIraneacetonitrile
  • 1-Cyano-2,3-epithiopropane
  • 3,4-Epithiobutanenitrile
  • CETP
  • Thiiraneacetonitrile
CAS Number
58130-93-1
Average Mass
99.15
Monoisotopic Mass
99.014270339
Chemical Formula
C4H5NS
IUPAC Name
2-(thiiran-2-yl)acetonitrile
InChI Key
BKIZJNMVTRYGSW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2
SMILES
N#CCC1CS1
Structure

Calculated Properties

Solubility (ALOGPS)
1.14e+01 g/l
LogS (ALOGPS)
-0.94
LogP (ALOGPS)
0.70
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
23.79
Refractivity
26.7348
Polarizability
10.062012904010782
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Isothiocyanates
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
N-containing compound metabolites
Metabolite Class
Glucosinolate and isothiocyanate metabolites
Metabolite Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Common cabbageVegetables, Cabbages PublicationsShow

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
1-cyano-2,3-epithiopropane N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteinehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC10H18N2O3S3310.04795597 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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