Identification

PhytoHub ID
PHUB000822
Name
Allyl isothiocyanate
Systematic Name
Not Available
Synonyms
  • 2-Propenyl isothiocyanate
  • AITC
CAS Number
57-06-7
Average Mass
99.15
Monoisotopic Mass
99.014270339
Chemical Formula
C4H5NS
IUPAC Name
3-isothiocyanatoprop-1-ene
InChI Key
ZOJBYZNEUISWFT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
SMILES
C=CCN=C=S
Structure

Calculated Properties

Solubility (ALOGPS)
3.21e-01 g/l
LogS (ALOGPS)
-2.49
LogP (ALOGPS)
1.90
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
12.36
Refractivity
30.491799999999998
Polarizability
10.514580270585387
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
0.6482851564875798
pKa (strongest acidic)
Not Available
Number of Rings
0
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isothiocyanates
Super-class
Organosulfur compounds
Sub-class
Not Available
Direct Parent Name
Isothiocyanates
Alternative Parent Names
["Hydrocarbon derivatives", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds"]
External Descriptor Annotations
["isothiocyanate"]
Substituent Names
["Aliphatic acyclic compound", "Hydrocarbon derivative", "Isothiocyanate", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Propargyl-type 1,3-dipolar organic compound"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP009050MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
HorseradishHerbs and Spices PublicationsShow
MustardCondiments and seasonings PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Allyl isothiocyanate Allyl isothiocyanate-N-acetyl-L-cysteineNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Allyl isothiocyanate Allyl isothiocyanate-glutathioneNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Allyl isothiocyanate Allyl isothiocyanate-cysteineNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Allyl isothiocyanate Allyl isothiocyanate-cysteine-glycineNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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