| Pubchem ID | 21828 |
|---|---|
| CAS | 5616-51-3 |
| IUPAC name | 2-methyl-1,3-dithiolane |
| Synonyms | 2-Methyl-1,3-dithiolane|2-Methyl-1,3-dithiacyclopentane|1,3-Dithiolane,2-methyl- |
| Categories | Flavor enhancer |
| SMILES | CC1SCCS1 |
| InCheykey | InChI=1S/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3 |
| 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 |
|---|---|---|---|---|
| 120.228 | 0 | 2 | 0 | 50.6 |
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 | Undefined | 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 | Non-Irritant | Irritant | Degradable |