Identification

PhytoHub ID
PHUB001977
Name
Iberverin
Systematic Name
Not Available
Synonyms
  • 1-isothiocyanato-3-(methylsulfanyl)propane
  • 3- propylisothiocyanate
  • 3-isothiocyanatopropyl methyl sulfide
  • 3-methylmercaptopropyl isothiocyanate
  • 3-methylthiopropyl isothiocyanate
  • Ibervirin
  • isothiocyanic acid 3-(methylthio)propyl ester
CAS Number
505-79-3
Average Mass
146.25
Monoisotopic Mass
146.00926803
Chemical Formula
C5H8NS2
IUPAC Name
1-isothiocyanato-3-(methylsulfanyl)propan-2-ylium
InChI Key
ZSDZGVFBVKXZIZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C5H8NS2/c1-8-4-2-3-6-5-7/h2H,3-4H2,1H3/q+1
SMILES
CSC[CH+]CN=C=S
Structure

Calculated Properties

Solubility (ALOGPS)
1.11e-01 g/l
LogS (ALOGPS)
-3.21
LogP (ALOGPS)
2.94
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
12.36
Refractivity
41.6949
Polarizability
16.283309723070392
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
0.1081064333877259
pKa (strongest acidic)
7.376365101285966
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
["Dialkylthioethers", "Hydrocarbon derivatives", "Organic cations", "Organonitrogen compounds", "Organopnictogen compounds", "Sulfenyl compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic acyclic compound", "Dialkylthioether", "Hydrocarbon derivative", "Isothiocyanate", "Organic cation", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Sulfenyl compound", "Thioether"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Rocket saladVegetables, Leaf vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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