2-Chloro-4-nitrobenzene-1-thiol
TL;DR: 2-Chloro-4-nitrobenzene-1-thiol (CAS 36776-29-1) is a chemical compound with molecular formula C6H4ClNO2S and molecular weight 188.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-4-nitrobenzenethiol
Also Known As: 2-chloro-4-nitrobenzene-1-thiol, 2-chloro-4-nitrobenzenethiol, Chlornitrophenylmercaptan, 2-chloro-4-nitro-thiophenol, 2-chloro-4-nitro-benzenethiol
| Molecular Formula | C6H4ClNO2S |
|---|---|
| Molecular Weight | 188.97 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 46.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 188.96513 |
| Heavy Atoms | 11 |
| Complexity | 161.0 |
Chemical Identifiers
| CAS Number | 36776-29-1 |
|---|---|
| SMILES | C1=CC(=C(C=C1[N+](=O)[O-])Cl)S |
| InChIKey | APOVVHFOZVRYTL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Chloro-4-nitrobenzene-1-thiol (CAS 36776-29-1), with molecular formula C6H4ClNO2S and molecular weight 188.97 g/mol. IUPAC: 2-chloro-4-nitrobenzenethiol.
Chemical Property Profile of 2-Chloro-4-nitrobenzene-1-thiol
Property Insights of 2-Chloro-4-nitrobenzene-1-thiol
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Chloro-4-nitrobenzene-1-thiol. With a topological polar surface area (TPSA) of 46.8 Ų, 2-Chloro-4-nitrobenzene-1-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloro-4-nitrobenzene-1-thiol has 1 hydrogen bond donor(s) and 3 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 2-Chloro-4-nitrobenzene-1-thiol?
The CAS number of 2-Chloro-4-nitrobenzene-1-thiol is 36776-29-1.
What is the molecular formula of 2-Chloro-4-nitrobenzene-1-thiol?
The molecular formula of 2-Chloro-4-nitrobenzene-1-thiol is C6H4ClNO2S.
What is the molecular weight of 2-Chloro-4-nitrobenzene-1-thiol?
The molecular weight of 2-Chloro-4-nitrobenzene-1-thiol is 188.97 g/mol.
Where can I buy 2-Chloro-4-nitrobenzene-1-thiol?
You can request a quote for 2-Chloro-4-nitrobenzene-1-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chloro-4-nitrobenzene-1-thiol?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloro-4-nitrobenzene-1-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.