HuagongsheHuagongshe Chemistry Print Report · For research reference only
beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate
2-(3,4,5-Trimethoxyphenyl)ethyl isothiocyanate
Identifiers & Physical Properties
| CAS No. | 35424-93-2 |
|---|---|
| Molecular formula | C12H15NO3S |
| Average molar mass | 253.32 g/mol |
| SMILES | COc1cc(CCN=C=S)cc(OC)c1OC |
| InChIKey | RZLAHZWXEAROQW-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 3.1 |
|---|---|
| Topological polar surface area | 72.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 6 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 254 |