methyl 3-isothiocyanato-5-methyl-1H-pyrrole-2-carboxylate
Chemical Structure Depiction of
methyl 3-isothiocyanato-5-methyl-1H-pyrrole-2-carboxylate
methyl 3-isothiocyanato-5-methyl-1H-pyrrole-2-carboxylate
Compound characteristics
| Compound ID: | S553-0032 |
| Compound Name: | methyl 3-isothiocyanato-5-methyl-1H-pyrrole-2-carboxylate |
| Molecular Weight: | 196.22 |
| Molecular Formula: | C8 H8 N2 O2 S |
| Smiles: | Cc1cc(c(C(=O)OC)[nH]1)N=C=S |
| Stereo: | ACHIRAL |
| logP: | 2.2164 |
| logD: | 2.2164 |
| logSw: | -2.5135 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 39.636 |
| InChI Key: | PRKDJQGHEQKTOO-UHFFFAOYSA-N |