2-(Benzylthio)-5-nitrobenzonitrile
TL;DR: 2-(Benzylthio)-5-nitrobenzonitrile (CAS 175135-68-9) is a chemical compound with molecular formula C14H10N2O2S and molecular weight 270.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-benzylsulfanyl-5-nitrobenzonitrile
Also Known As: 2-(benzylthio)-5-nitrobenzonitrile, 2-benzylsulfanyl-5-nitrobenzonitrile, Maybridge1_001743, 2-Benzylthio-5-nitrobenzonitrile, 2-(benzylsulfanyl)-5-nitrobenzonitrile
| Molecular Formula | C14H10N2O2S |
|---|---|
| Molecular Weight | 270.05 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 94.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 270.0463 |
| Heavy Atoms | 19 |
| Complexity | 354.0 |
Chemical Identifiers
| CAS Number | 175135-68-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)CSC2=C(C=C(C=C2)[N+](=O)[O-])C#N |
| InChIKey | UVENNUQTKADSQA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(Benzylthio)-5-nitrobenzonitrile (CAS 175135-68-9), with molecular formula C14H10N2O2S and molecular weight 270.05 g/mol. IUPAC: 2-benzylsulfanyl-5-nitrobenzonitrile.
Chemical Property Profile of 2-(Benzylthio)-5-nitrobenzonitrile
Property Insights of 2-(Benzylthio)-5-nitrobenzonitrile
The XLogP value of 3.5 indicates that 2-(Benzylthio)-5-nitrobenzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 94.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(Benzylthio)-5-nitrobenzonitrile. Following Lipinski's Rule of Five, 2-(Benzylthio)-5-nitrobenzonitrile 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 2-(Benzylthio)-5-nitrobenzonitrile?
The CAS number of 2-(Benzylthio)-5-nitrobenzonitrile is 175135-68-9.
What is the molecular formula of 2-(Benzylthio)-5-nitrobenzonitrile?
The molecular formula of 2-(Benzylthio)-5-nitrobenzonitrile is C14H10N2O2S.
What is the molecular weight of 2-(Benzylthio)-5-nitrobenzonitrile?
The molecular weight of 2-(Benzylthio)-5-nitrobenzonitrile is 270.05 g/mol.
Where can I buy 2-(Benzylthio)-5-nitrobenzonitrile?
You can request a quote for 2-(Benzylthio)-5-nitrobenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Benzylthio)-5-nitrobenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(Benzylthio)-5-nitrobenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.