O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate
TL;DR: O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate (CAS 153621-93-3) is a chemical compound with molecular formula C9H7N3O8S and molecular weight 316.9954 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl (2,4,6-trinitrophenyl)sulfanylformate
Also Known As: Ethyl (2,4,6-trinitrophenyl)sulfanylformate, ethyl [(2,4,6-trinitrophenyl)sulfanyl]formate, O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate, O-ethyl S-(2,4,6-trinitrophenyl) carbonothioate, Thiocarbonic acid O-ethyl S-(2,4,6-trinitrophenyl) ester
Technical Specifications
| Molecular Formula | C9H7N3O8S |
| Molecular Weight | 316.9954 g/mol |
| XLogP | 2.5 |
| Topological Polar Surface Area (TPSA) | 189.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 316.9954 Da |
| Heavy Atoms | 21 |
| Complexity | 418.0 |
| SMILES | CCOC(=O)SC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | NWNIPRPUOPSAFE-UHFFFAOYSA-N |
Chemical Property Profile of O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate
Property Insights of O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate. The TPSA of 189.0 Ų indicates high polarity, suggesting O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate has 0 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate?
The CAS number of O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate is 153621-93-3.
What is the molecular formula of O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate?
The molecular formula of O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate is C9H7N3O8S.
What is the molecular weight of O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate?
The molecular weight of O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate is 316.9954 g/mol.
Where can I buy O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate?
You can request a quote for O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate?
Yes, CoreyChem provides custom synthesis services for O-Ethyl S-(2,4,6-Trinitrophenyl) Thiocarbonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.