| Pubchem ID | 80024 |
|---|---|
| CAS | 5925-68-8 |
| IUPAC name | S-methyl benzenecarbothioate |
| Synonyms | S-Methyl benzenecarbothioate|(S)-Methyl thiobenzoate|S-methyl benzothioate|S-Ethyl benzothioate|5925-68-8|Thiobenzoic acid S-methyl ester |
| Categories | Flavor enhancer |
| SMILES | CSC(=O)C1=CC=CC=C1 |
| InCheykey | InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 152.211 | 0 | 2 | 2 | 42.4 |
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 | Binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Non-Irritant | Irritant | Non-Irritant | Non-Degradable |