4-(Trifluoromethylthio)phenylacetonitrile
TL;DR: 4-(Trifluoromethylthio)phenylacetonitrile (CAS 70124-90-2) is a chemical compound with molecular formula C9H6F3NS and molecular weight 217.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile
Also Known As: 4-(Trifluoromethylthio)phenylacetonitrile, 2-(4-((Trifluoromethyl)thio)phenyl)acetonitrile, 2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile, 2-{4-[(Trifluoromethyl)Sulfanyl]Phenyl}Acetonitrile, 0863AC
| Molecular Formula | C9H6F3NS |
|---|---|
| Molecular Weight | 217.02 g/mol |
| LogP | 3.36458 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 217.0173 |
| Heavy Atoms | 14 |
| Complexity | 336.5601 |
Chemical Identifiers
| CAS Number | 70124-90-2 |
|---|---|
| SMILES | C1=CC(=CC=C1CC#N)SC(F)(F)F |
Product Overview
4-(Trifluoromethylthio)phenylacetonitrile (CAS 70124-90-2), with molecular formula C9H6F3NS and molecular weight 217.02 g/mol. IUPAC: 2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile.
Chemical Property Profile of 4-(Trifluoromethylthio)phenylacetonitrile
Property Insights of 4-(Trifluoromethylthio)phenylacetonitrile
The XLogP value of 3.36458 indicates that 4-(Trifluoromethylthio)phenylacetonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.79 Ų, 4-(Trifluoromethylthio)phenylacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Trifluoromethylthio)phenylacetonitrile 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 4-(Trifluoromethylthio)phenylacetonitrile?
The CAS number of 4-(Trifluoromethylthio)phenylacetonitrile is 70124-90-2.
What is the molecular formula of 4-(Trifluoromethylthio)phenylacetonitrile?
The molecular formula of 4-(Trifluoromethylthio)phenylacetonitrile is C9H6F3NS.
What is the molecular weight of 4-(Trifluoromethylthio)phenylacetonitrile?
The molecular weight of 4-(Trifluoromethylthio)phenylacetonitrile is 217.02 g/mol.
Where can I buy 4-(Trifluoromethylthio)phenylacetonitrile?
You can request a quote for 4-(Trifluoromethylthio)phenylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Trifluoromethylthio)phenylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(Trifluoromethylthio)phenylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.