| Pubchem ID | 8712 |
|---|---|
| CAS | 137-06-4 |
| IUPAC name | 2-methylbenzenethiol |
| Synonyms | 2-Methylbenzenethiol|2-Methylthiophenol|2-Toluenethiol|o-Tolyl mercaptan|o-Mercaptotoluene|Benzenethiol, 2-methyl-|o-Methylthiophenol|o-Methylbenzenethiol|Toluene-2-thiol|2-Methylphenylthiol|2-Methylbenzene-1-thiol |
| Categories | Flavor enhancer |
| SMILES | CC1=CC=CC=C1S |
| InCheykey | InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 |
| 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 |
|---|---|---|---|---|
| 124.201 | 1 | 1 | 0 | 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 | Binder | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Mutagen | Irritant | Irritant | Irritant | Non-Degradable |