Iberverin
precursor
Showing entry for Iberverin
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
Structure for Iberverin
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
External Links
No external links
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Rocket salad | Vegetables, Leaf vegetables | Publications | Show |
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