Identification

PhytoHub ID
PHUB003041
Name
1-Cyano-4,5-epithiopentane
Systematic Name
Not Available
Synonyms
  • CETPEnt
CAS Number
Not Available
Average Mass
127.21
Monoisotopic Mass
127.045570468
Chemical Formula
C6H9NS
IUPAC Name
4-(thiiran-2-yl)butanenitrile
InChI Key
GWYOVZVXBRVBBE-UHFFFAOYNA-N
InChI Identifier
InChI=1/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2
SMILES
N#CCCCC1CS1
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
23.79
Refractivity
36.0908
Polarizability
14.123270943173925
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 PhytochemicalFamilyClassSub-class
GlucobrassicanapinN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glucobrassicanapin 1-Cyano-4,5-epithiopentanehumanNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC6H9NS127.045570468

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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