2-(Phenylthio)-5-(trifluoromethyl)benzonitrile
TL;DR: 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile (CAS 52548-95-5) is a chemical compound with molecular formula C14H8F3NS and molecular weight 279.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile
Also Known As: 2-(phenylthio)-5-(trifluoromethyl)benzonitrile, 2-Cyano-4-(trifluoromethyl)diphenylsulphide, 2-Cyano-4-(trifluoromethyl)phenyl phenyl sulfide, 2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile, 2-Cyano-4-(trifluoromethyl)diphenylsulfide
| Molecular Formula | C14H8F3NS |
|---|---|
| Molecular Weight | 279.03 g/mol |
| LogP | 4.72828 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 279.03296 |
| Heavy Atoms | 19 |
| Complexity | 614.8236 |
Chemical Identifiers
| CAS Number | 52548-95-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)SC2=C(C=C(C=C2)C(F)(F)F)C#N |
Product Overview
2-(Phenylthio)-5-(trifluoromethyl)benzonitrile (CAS 52548-95-5), with molecular formula C14H8F3NS and molecular weight 279.03 g/mol. IUPAC: 2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile.
Chemical Property Profile of 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile
Property Insights of 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile
The XLogP value of 4.72828 indicates that 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.79 Ų, 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile has 0 hydrogen bond donor(s) and 2 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-(Phenylthio)-5-(trifluoromethyl)benzonitrile?
The CAS number of 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile is 52548-95-5.
What is the molecular formula of 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile?
The molecular formula of 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile is C14H8F3NS.
What is the molecular weight of 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile?
The molecular weight of 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile is 279.03 g/mol.
Where can I buy 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile?
You can request a quote for 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.