| Pubchem ID | 61936 |
|---|---|
| CAS | 34619-12-0 |
| IUPAC name | 4-sulfanylbutan-2-one |
| Synonyms | 4-Mercapto-2-butanone|2-Keto-4-butanethiol|2-Butanone, 4-mercapto-|4-sulfanylbutan-2-one|1-mercaptobutan-3-one|4-mercaptobutan-2-one|FEMA No. 3357 |
| Categories | Flavor enhancer |
| SMILES | CC(=O)CCS |
| InCheykey | InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3 |
| 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 |
|---|---|---|---|---|
| 104.167 | 1 | 2 | 2 | 18.1 |
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 |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |