Allyl isothiocyanate
precursor
Showing entry for Allyl isothiocyanate
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
Structure for Allyl isothiocyanate
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
External Links
- ChEBI
- 73224
- PubChem
- 5971
- Chemistry Dashboard
- DTXSID3020047
- MetaboLights
- MTBLC73224
- FooDB (Compounds)
- FDB012440
- PeakForestCompound
- 000622
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Isothiocyanates
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- Not Available
- Metabolite Class
- Not Available
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Sinigrin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
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 Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found