| Pubchem ID | 78126 |
|---|---|
| CAS | 4410-99-5 |
| IUPAC name | 2-phenylethanethiol |
| Synonyms | 2-Phenylethanethiol|Benzeneethanethiol|2-Phenylethyl mercaptan|Phenylethyl mercaptan|2-phenylethylthiol|2-phenylethylmercaptan |
| Categories | Flavor enhancer |
| SMILES | C1=CC=C(C=C1)CCS |
| InCheykey | InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 138.228 | 1 | 1 | 2 | 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 | Slightly Soluble | Weaker / Non binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Non-Degradable |