| Pubchem ID | 69415 |
|---|---|
| CAS | 629-12-9 |
| IUPAC name | 1-isothiocyanatopentane |
| Synonyms | Pentyl isothiocyanate|1-Isothiocyanatopentane|n-Amyl isothiocyanate|Amyl isothiocyanate|1-pentyl isothiocyanate|pentylisothiocyanate|n-Pentyl isothiocyanate |
| Categories | Flavor enhancer |
| SMILES | CCCCCN=C=S |
| InCheykey | InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Danger |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 129.221 | 0 | 2 | 4 | 44.4 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Slightly Soluble | Weaker / Non binder | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Non-Degradable |