| Pubchem ID | 8012 |
|---|---|
| CAS | 109-79-5 |
| IUPAC name | butane-1-thiol |
| Synonyms | Butanethiol|butane-1-thiol|n-Butyl mercaptan|n-Butanethiol|Butylthiol|Thiobutyl alcohol|n-Butylmercaptan|1-Mercaptobutane|1-Butyl mercaptan|n-Butyl thioalcohol|n-Butylthiol|Bear skunk|butylmercaptan|Normal butyl thioalcohol |
| Categories | Flavor enhancer |
| SMILES | CCCCS |
| InCheykey | InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Danger |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 90.184 | 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 | 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 |