| Pubchem ID | 62424 |
|---|---|
| CAS | 2084-19-7 |
| IUPAC name | pentane-2-thiol |
| Synonyms | 2-Pentanethiol|Pentane-2-thiol|2-Mercaptopentane|sec-Amyl mercaptan|2-mercapto pentane |
| Categories | Flavor enhancer |
| SMILES | CCCC(C)S |
| InCheykey | InChI=1S/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 104.211 | 1 | 1 | 2 | 1.0 |
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 | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |