| Pubchem ID | 61252 |
|---|---|
| CAS | 1003-04-9 |
| IUPAC name | thiolan-3-one |
| Synonyms | Tetrahydrothiophen-3-one|Dihydrothiophen-3(2H)-one|Thiolan-3-one|3-Thiophanone|Dihydro-3(2H)-thiophenone |
| Categories | Flavor enhancer |
| SMILES | C1CSCC1=O |
| InCheykey | InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| 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 | Undefined | Non - Inhibitor | Non 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 |