Benzylmercaptan Details
: IUPAC Name
phenylmethanethiol
:Chemical Class
:CAS Registry Number
100-53-8
:Description
:Fragrance Type
fruity aroma
Physical and Chemical properties
| PUBCHEM ID | 7509 |
| Molecular Weight (mg/mol) | 124.207 |
| Molecular Formula | C7H8S |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| IUPAC Name | |
| Canonical SMILES | SCc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | UENWRTRMUIOCKN-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.449 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 2.196 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 2.10799 |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 100-53-8 | |||||
| 2 | 100-53-8 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 100-53-8 | Benzylmercaptan |
Compound Image
2D Structure
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