3-(Trifluoromethylthio)Phenylacetonitrile
TL;DR: 3-(Trifluoromethylthio)Phenylacetonitrile (CAS 82174-09-2) 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-[3-(trifluoromethylsulfanyl)phenyl]acetonitrile
Also Known As: 3-(Trifluoromethylthio)Phenylacetonitrile, 3- PHENYLACETONITRILE, 2-[3-(trifluoromethylsulfanyl)phenyl]acetonitrile, 2-(3-((Trifluoromethyl)thio)phenyl)acetonitrile, 2-[3-(trifluoromethylthio)phenyl]acetonitrile
| 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 | 353.8101 |
Chemical Identifiers
| CAS Number | 82174-09-2 |
|---|---|
| SMILES | C1=CC(=CC(=C1)SC(F)(F)F)CC#N |
Product Overview
3-(Trifluoromethylthio)Phenylacetonitrile (CAS 82174-09-2), with molecular formula C9H6F3NS and molecular weight 217.02 g/mol. IUPAC: 2-[3-(trifluoromethylsulfanyl)phenyl]acetonitrile.
Chemical Property Profile of 3-(Trifluoromethylthio)Phenylacetonitrile
Property Insights of 3-(Trifluoromethylthio)Phenylacetonitrile
The XLogP value of 3.36458 indicates that 3-(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, 3-(Trifluoromethylthio)Phenylacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(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 3-(Trifluoromethylthio)Phenylacetonitrile?
The CAS number of 3-(Trifluoromethylthio)Phenylacetonitrile is 82174-09-2.
What is the molecular formula of 3-(Trifluoromethylthio)Phenylacetonitrile?
The molecular formula of 3-(Trifluoromethylthio)Phenylacetonitrile is C9H6F3NS.
What is the molecular weight of 3-(Trifluoromethylthio)Phenylacetonitrile?
The molecular weight of 3-(Trifluoromethylthio)Phenylacetonitrile is 217.02 g/mol.
Where can I buy 3-(Trifluoromethylthio)Phenylacetonitrile?
You can request a quote for 3-(Trifluoromethylthio)Phenylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Trifluoromethylthio)Phenylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Trifluoromethylthio)Phenylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.