| Pubchem ID | 13367 |
|---|---|
| CAS | 870-23-5 |
| IUPAC name | prop-2-ene-1-thiol |
| Synonyms | 2-Propene-1-thiol|Allylthiol|prop-2-ene-1-thiol|Allylmercaptan|Allyl sulfhydrate |
| Categories | Flavor enhancer |
| SMILES | C=CCS |
| InCheykey | InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2 |
| 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 |
|---|---|---|---|---|
| 74.141 | 1 | 1 | 1 | 1.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate Absorption | Optimal Solubility | Weaker / Non binder | Undefined | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |