3-Nitrobenzene-1-thiol
TL;DR: 3-Nitrobenzene-1-thiol (CAS 4677-44-5) is a chemical compound with molecular formula C6H5NO2S and molecular weight 155.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-nitrobenzenethiol
Also Known As: 3-nitrobenzenethiol, 3-nitrobenzene-1-thiol, Benzenethiol, 3-nitro-, 3-NITRO-BENZENETHIOL, 3-nitrothiophenol
| Molecular Formula | C6H5NO2S |
|---|---|
| Molecular Weight | 155.00 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 46.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 155.0041 |
| Heavy Atoms | 10 |
| Complexity | 134.0 |
Chemical Identifiers
| CAS Number | 4677-44-5 |
|---|---|
| SMILES | C1=CC(=CC(=C1)S)[N+](=O)[O-] |
| InChIKey | HBCSOCHVMJKLLO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Nitrobenzene-1-thiol (CAS 4677-44-5), with molecular formula C6H5NO2S and molecular weight 155.00 g/mol. IUPAC: 3-nitrobenzenethiol.
Chemical Property Profile of 3-Nitrobenzene-1-thiol
Property Insights of 3-Nitrobenzene-1-thiol
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Nitrobenzene-1-thiol. With a topological polar surface area (TPSA) of 46.8 Ų, 3-Nitrobenzene-1-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-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 3-Nitrobenzene-1-thiol?
The CAS number of 3-Nitrobenzene-1-thiol is 4677-44-5.
What is the molecular formula of 3-Nitrobenzene-1-thiol?
The molecular formula of 3-Nitrobenzene-1-thiol is C6H5NO2S.
What is the molecular weight of 3-Nitrobenzene-1-thiol?
The molecular weight of 3-Nitrobenzene-1-thiol is 155.00 g/mol.
Where can I buy 3-Nitrobenzene-1-thiol?
You can request a quote for 3-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 3-Nitrobenzene-1-thiol?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitrobenzene-1-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.