S-ethyl 3-nitrobenzenecarbothioate
TL;DR: S-ethyl 3-nitrobenzenecarbothioate (CAS 66920-02-3) is a chemical compound with molecular formula C9H9NO3S and molecular weight 211.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-ethyl 3-nitrobenzenecarbothioate
Also Known As: Thioethyl compound, m-Nitro ethyl thiobenzoate, S-ethyl 3-nitrobenzenecarbothioate, 3-Nitrothiobenzoic acid S-ethyl ester, 3-nitro-thiobenzoic acid S-ethyl ester
| Molecular Formula | C9H9NO3S |
|---|---|
| Molecular Weight | 211.03 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 88.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 211.03032 |
| Heavy Atoms | 14 |
| Complexity | 227.0 |
Chemical Identifiers
| CAS Number | 66920-02-3 |
|---|---|
| SMILES | CCSC(=O)C1=CC(=CC=C1)[N+](=O)[O-] |
| InChIKey | JDMVBXXOTCAVIR-UHFFFAOYSA-N |
Product Overview
S-ethyl 3-nitrobenzenecarbothioate (CAS 66920-02-3), with molecular formula C9H9NO3S and molecular weight 211.03 g/mol. IUPAC: S-ethyl 3-nitrobenzenecarbothioate.
Chemical Property Profile of S-ethyl 3-nitrobenzenecarbothioate
Property Insights of S-ethyl 3-nitrobenzenecarbothioate
The XLogP value of 3.1 indicates that S-ethyl 3-nitrobenzenecarbothioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.2 Ų falls within the moderate polarity range, balancing permeability and solubility for S-ethyl 3-nitrobenzenecarbothioate. Following Lipinski's Rule of Five, S-ethyl 3-nitrobenzenecarbothioate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of S-ethyl 3-nitrobenzenecarbothioate?
The CAS number of S-ethyl 3-nitrobenzenecarbothioate is 66920-02-3.
What is the molecular formula of S-ethyl 3-nitrobenzenecarbothioate?
The molecular formula of S-ethyl 3-nitrobenzenecarbothioate is C9H9NO3S.
What is the molecular weight of S-ethyl 3-nitrobenzenecarbothioate?
The molecular weight of S-ethyl 3-nitrobenzenecarbothioate is 211.03 g/mol.
Where can I buy S-ethyl 3-nitrobenzenecarbothioate?
You can request a quote for S-ethyl 3-nitrobenzenecarbothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-ethyl 3-nitrobenzenecarbothioate?
Yes, KEHONG BIO provides custom synthesis services for S-ethyl 3-nitrobenzenecarbothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.