| Pubchem ID | 226249 |
|---|---|
| CAS | 58066-86-7 |
| IUPAC name | 1-(furan-2-ylmethylsulfanyl)propan-2-one |
| Synonyms | (Furfurylthio)acetone|1-(2-furfurylthio)propanone|(2-Furfurylthio)acetone|1-(furan-2-ylmethylsulfanyl)propan-2-one |
| Categories | Flavor enhancer |
| SMILES | CC(=O)CSCC1=CC=CO1 |
| InCheykey | InChI=1S/C8H10O2S/c1-7(9)5-11-6-8-3-2-4-10-8/h2-4H,5-6H2,1H3 |
| 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 |
|---|---|---|---|---|
| 170.226 | 0 | 3 | 4 | 55.5 |
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 | 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 |