Benzyl(5-chloro-2-nitrophenyl)sulfane
TL;DR: Benzyl(5-chloro-2-nitrophenyl)sulfane (CAS 69741-45-3) is a chemical compound with molecular formula C13H10ClNO2S and molecular weight 279.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-benzylsulfanyl-4-chloro-1-nitrobenzene
Also Known As: Benzyl(5-chloro-2-nitrophenyl)sulfane, starbld0006447, 2-Benzylthio-4-chloronitrobenzene, 2-benzylsulfanyl-4-chloro-1-nitrobenzene, 2-benzylthio-4-chloro-nitrobenzene
| Molecular Formula | C13H10ClNO2S |
|---|---|
| Molecular Weight | 279.01 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 71.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 279.0121 |
| Heavy Atoms | 18 |
| Complexity | 279.0 |
Chemical Identifiers
| CAS Number | 69741-45-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)CSC2=C(C=CC(=C2)Cl)[N+](=O)[O-] |
| InChIKey | YGVHUHUCUDNMJS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzyl(5-chloro-2-nitrophenyl)sulfane (CAS 69741-45-3), with molecular formula C13H10ClNO2S and molecular weight 279.01 g/mol. IUPAC: 2-benzylsulfanyl-4-chloro-1-nitrobenzene.
Chemical Property Profile of Benzyl(5-chloro-2-nitrophenyl)sulfane
Property Insights of Benzyl(5-chloro-2-nitrophenyl)sulfane
The XLogP value of 4.4 indicates that Benzyl(5-chloro-2-nitrophenyl)sulfane is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 71.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl(5-chloro-2-nitrophenyl)sulfane. Following Lipinski's Rule of Five, Benzyl(5-chloro-2-nitrophenyl)sulfane has 0 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 Benzyl(5-chloro-2-nitrophenyl)sulfane?
The CAS number of Benzyl(5-chloro-2-nitrophenyl)sulfane is 69741-45-3.
What is the molecular formula of Benzyl(5-chloro-2-nitrophenyl)sulfane?
The molecular formula of Benzyl(5-chloro-2-nitrophenyl)sulfane is C13H10ClNO2S.
What is the molecular weight of Benzyl(5-chloro-2-nitrophenyl)sulfane?
The molecular weight of Benzyl(5-chloro-2-nitrophenyl)sulfane is 279.01 g/mol.
Where can I buy Benzyl(5-chloro-2-nitrophenyl)sulfane?
You can request a quote for Benzyl(5-chloro-2-nitrophenyl)sulfane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl(5-chloro-2-nitrophenyl)sulfane?
Yes, KEHONG BIO provides custom synthesis services for Benzyl(5-chloro-2-nitrophenyl)sulfane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.