1-cyano-2,3-epithiopropane
precursor
Showing entry for 1-cyano-2,3-epithiopropane
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
Structure for 1-cyano-2,3-epithiopropane
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
- Miscellaneous N-containing compounds
- Sub-class
- Miscellaneous N-containing compounds
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Glucosinolate and isothiocyanate metabolites
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Sinigrin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found