(3-Nitrobenzyl)mercaptan
TL;DR: (3-Nitrobenzyl)mercaptan (CAS 77472-39-0) is a chemical compound with molecular formula C7H7NO2S and molecular weight 169.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-nitrophenyl)methanethiol
Also Known As: (3-Nitrophenyl)methanethiol, (3-Nitrobenzyl)mercaptan, MERCAPTAN97, 3-Nitrobenzenemethanethiol, Benzenemethanethiol,3-nitro-
| Molecular Formula | C7H7NO2S |
|---|---|
| Molecular Weight | 169.02 g/mol |
| LogP | 2.0246 |
| Topological Polar Surface Area | 43.14 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 169.01974 |
| Heavy Atoms | 11 |
| Complexity | 274.898 |
Chemical Identifiers
| CAS Number | 77472-39-0 |
|---|---|
| SMILES | C1=CC(=CC(=C1)[N+](=O)[O-])CS |
Product Overview
(3-Nitrobenzyl)mercaptan (CAS 77472-39-0), with molecular formula C7H7NO2S and molecular weight 169.02 g/mol. IUPAC: (3-nitrophenyl)methanethiol.
Chemical Property Profile of (3-Nitrobenzyl)mercaptan
Property Insights of (3-Nitrobenzyl)mercaptan
The XLogP value of 2.0246 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3-Nitrobenzyl)mercaptan. With a topological polar surface area (TPSA) of 43.14 Ų, (3-Nitrobenzyl)mercaptan exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3-Nitrobenzyl)mercaptan 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-Nitrobenzyl)mercaptan?
The CAS number of (3-Nitrobenzyl)mercaptan is 77472-39-0.
What is the molecular formula of (3-Nitrobenzyl)mercaptan?
The molecular formula of (3-Nitrobenzyl)mercaptan is C7H7NO2S.
What is the molecular weight of (3-Nitrobenzyl)mercaptan?
The molecular weight of (3-Nitrobenzyl)mercaptan is 169.02 g/mol.
Where can I buy (3-Nitrobenzyl)mercaptan?
You can request a quote for (3-Nitrobenzyl)mercaptan directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3-Nitrobenzyl)mercaptan?
Yes, KEHONG BIO provides custom synthesis services for (3-Nitrobenzyl)mercaptan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.