5-Nitro-2-(phenylthio)benzonitrile
TL;DR: 5-Nitro-2-(phenylthio)benzonitrile (CAS 148331-73-1) is a chemical compound with molecular formula C13H8N2O2S and molecular weight 256.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-nitro-2-phenylsulfanylbenzonitrile
Also Known As: 5-nitro-2-(phenylthio)benzonitrile, Maybridge1_001655, 5-nitro-2-phenylsulfanylbenzonitrile, cis-3-Phenyl-1-tetralol, 5-nitro-2-(phenylsulfanyl)benzonitrile
| Molecular Formula | C13H8N2O2S |
|---|---|
| Molecular Weight | 256.03 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 94.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 256.03064 |
| Heavy Atoms | 18 |
| Complexity | 341.0 |
Chemical Identifiers
| CAS Number | 148331-73-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])C#N |
| InChIKey | KUWFTPAQURHOBN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Nitro-2-(phenylthio)benzonitrile (CAS 148331-73-1), with molecular formula C13H8N2O2S and molecular weight 256.03 g/mol. IUPAC: 5-nitro-2-phenylsulfanylbenzonitrile.
Chemical Property Profile of 5-Nitro-2-(phenylthio)benzonitrile
Property Insights of 5-Nitro-2-(phenylthio)benzonitrile
The XLogP value of 3.5 indicates that 5-Nitro-2-(phenylthio)benzonitrile 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 5-Nitro-2-(phenylthio)benzonitrile. Following Lipinski's Rule of Five, 5-Nitro-2-(phenylthio)benzonitrile 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 5-Nitro-2-(phenylthio)benzonitrile?
The CAS number of 5-Nitro-2-(phenylthio)benzonitrile is 148331-73-1.
What is the molecular formula of 5-Nitro-2-(phenylthio)benzonitrile?
The molecular formula of 5-Nitro-2-(phenylthio)benzonitrile is C13H8N2O2S.
What is the molecular weight of 5-Nitro-2-(phenylthio)benzonitrile?
The molecular weight of 5-Nitro-2-(phenylthio)benzonitrile is 256.03 g/mol.
Where can I buy 5-Nitro-2-(phenylthio)benzonitrile?
You can request a quote for 5-Nitro-2-(phenylthio)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Nitro-2-(phenylthio)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-Nitro-2-(phenylthio)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.