Identification

PhytoHub ID
PHUB003040
Name
1-Cyano-3,4-epithiobutane
Systematic Name
Not Available
Synonyms
  • CETB
CAS Number
Not Available
Average Mass
113.18
Monoisotopic Mass
113.029920403
Chemical Formula
C5H7NS
IUPAC Name
3-(thiiran-2-yl)propanenitrile
InChI Key
ZAGXORSINWAUSP-UHFFFAOYNA-N
InChI Identifier
InChI=1/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2
SMILES
N#CCCC1CS1
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
23.79
Refractivity
31.489800000000002
Polarizability
12.089274120694412
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 compound metabolites
Class
Miscellaneous N-containing compound metabolites
Sub-class
Unspecified

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
GluconapinN-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)

Food PhytochemicalFood SourceFood Source Group
GluconapinBroccoliVegetables, Cabbages PublicationsShow
GluconapinBrussel sproutsVegetables, Cabbages PublicationsShow
GluconapinCabbage, WhiteVegetables, Cabbages PublicationsShow
GluconapinCabbage, redVegetables, Cabbages PublicationsShow
GluconapinCapersHerbs and Spices PublicationsShow
GluconapinHorseradishHerbs and Spices PublicationsShow
GluconapinMustardCondiments and seasonings PublicationsShow
GluconapinSwede (Rutabaga)Vegetables, Root vegetables PublicationsShow
GluconapinTurnipVegetables, Root vegetables PublicationsShow
GluconapinWasabiHerbs and Spices PublicationsShow
Gluconapinpak-choiVegetables, Cabbages PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Gluconapin 1-Cyano-3,4-epithiobutanehumanNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC5H7NS113.029920403

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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