Identification

PhytoHub ID
PHUB001978
Name
Iberin
Systematic Name
Not Available
Synonyms
  • 3-isothiocyanatopropyl methyl sulfoxide
  • 3-Methylsulphinylpropyl isothiocyanate
  • IMSP
  • Methylsulphinylpropylisothiocyanate
CAS Number
505-44-2
Average Mass
163.25
Monoisotopic Mass
163.012556262
Chemical Formula
C5H9NOS2
IUPAC Name
1-isothiocyanato-3-methanesulfinylpropane
InChI Key
LELAOEBVZLPXAZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
SMILES
CS(=O)CCCN=C=S
Structure

Calculated Properties

Solubility (ALOGPS)
2.87e+00 g/l
LogS (ALOGPS)
-1.75
LogP (ALOGPS)
0.69
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
29.43
Refractivity
44.9231
Polarizability
17.05043910618278
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
0.6996990233984336
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

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
Common cabbageVegetables, Cabbages PublicationsShow
KaleVegetables, Cabbages PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glucoiberin IberinNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC5H9NOS2163.012556262 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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