| Pubchem ID | 13852 |
|---|---|
| CAS | 1003-10-7 |
| IUPAC name | thiolan-2-one |
| Synonyms | 4-Butyrothiolactone|Thiolan-2-one|gamma-Thiobutyrolactone|2(3H)-Thiophenone, dihydro-|Dihydro-2(3H)-thiophenone|4-Thiobutyrolactone|2-Oxothiolane|Thiacyclopentan-2-one|Tetrahydro-2-thiophenone|dihydrothiophen-2(3H)-one |
| Categories | Flavor enhancer |
| SMILES | C1CC(=O)SC1 |
| InCheykey | InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2 |
| 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 |
|---|---|---|---|---|
| 102.151 | 0 | 2 | 0 | 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 | Non-Irritant | Non-Irritant | Degradable |