| Pubchem ID | 73750 |
|---|---|
| CAS | 1534-08-3 |
| IUPAC name | S-methyl ethanethioate |
| Synonyms | Ethanethioic acid, S-methyl ester|S-Methyl ethanethioate|Methylthioacetate|Thioacetic acid S-methyl ester|Methanethiol acetate|Methyl thiolacetate|methyl ethanethioate |
| Categories | Flavor enhancer |
| SMILES | CC(=O)SC |
| InCheykey | InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3 |
| 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 |
|---|---|---|---|---|
| 90.14 | 0 | 2 | 1 | 42.4 |
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 | Medium | 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 |