3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile
TL;DR: 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile (CAS 346464-55-9) is a chemical compound with molecular formula C13H9ClN2S and molecular weight 260.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile
Also Known As: TimTec1_001840, 3-chloro-4-[(2-pyridinylthio)methyl]benzonitrile, 3-chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile, benzonitrile, 3-chloro-4-[(2-pyridinylthio)methyl]-, 3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile
| Molecular Formula | C13H9ClN2S |
|---|---|
| Molecular Weight | 260.02 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 62.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 260.0175 |
| Heavy Atoms | 17 |
| Complexity | 288.0 |
Chemical Identifiers
| CAS Number | 346464-55-9 |
|---|---|
| SMILES | C1=CC=NC(=C1)SCC2=C(C=C(C=C2)C#N)Cl |
| InChIKey | QQCQUIVGPSDAPI-UHFFFAOYSA-N |
Product Overview
3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile (CAS 346464-55-9), with molecular formula C13H9ClN2S and molecular weight 260.02 g/mol. IUPAC: 3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile.
Chemical Property Profile of 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile
Property Insights of 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile
The XLogP value of 3.5 indicates that 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile. Following Lipinski's Rule of Five, 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile 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 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile?
The CAS number of 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile is 346464-55-9.
What is the molecular formula of 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile?
The molecular formula of 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile is C13H9ClN2S.
What is the molecular weight of 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile?
The molecular weight of 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile is 260.02 g/mol.
Where can I buy 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile?
You can request a quote for 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.