| Pubchem ID | 2724626 |
|---|---|
| CAS | 94089-02-8 |
| IUPAC name | 1-thiophen-2-ylethanethiol |
| Synonyms | -1-(thiophen-2-yl)ethane-1-thiol|1-(2'-Thienyl)ethylmercaptan|2-(1-mercaptoethyl)thiophene|1-thiophen-2-ylethanethiol|alpha-Methylthiophene-2-methanethiol |
| Categories | Flavor enhancer |
| SMILES | CC(C1=CC=CS1)S |
| InCheykey | InChI=1S/C6H8S2/c1-5(7)6-3-2-4-8-6/h2-5,7H,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 |
|---|---|---|---|---|
| 144.25 | 1 | 2 | 1 | 29.2 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate Absorption | Slightly Soluble | Weaker / Non binder | High | 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 | Irritant | Irritant | Non-Degradable |