| Pubchem ID | 537722 |
|---|---|
| CAS | 42075-42-3 |
| IUPAC name | S-methyl 2-methylpropanethioate |
| Synonyms | S-Methyl 2-methylpropanethioate|FEMA No. 4586|S-methyl thioisobutyrate|Propanethioic acid, 2-methyl-, S-methyl ester |
| Categories | Flavor enhancer |
| SMILES | CC(C)C(=O)SC |
| InCheykey | InChI=1S/C5H10OS/c1-4(2)5(6)7-3/h4H,1-3H3 |
| 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 |
|---|---|---|---|---|
| 118.194 | 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 | Optimal Solubility | Weaker / Non binder | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |