3-(Trifluoromethylthio)phenyl isothiocyanate
TL;DR: 3-(Trifluoromethylthio)phenyl isothiocyanate (CAS 42729-26-0) is a chemical compound with molecular formula C8H4F3NS2 and molecular weight 234.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-3-(trifluoromethylsulfanyl)benzene
Also Known As: 3-(Trifluoromethylthio)phenyl isothiocyanate, 1-isothiocyanato-3-(trifluoromethylsulfanyl)benzene, (Trifluoromethylthio)phenylisothiocyanate, 3-(trifluoromethylthio)phenylisothiocyanate, 3-TRIFLUOROMETHYLTHIOPHENYLISOTHIOCYAN&
| Molecular Formula | C8H4F3NS2 |
|---|---|
| Molecular Weight | 234.97 g/mol |
| LogP | 4.0328 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 234.97372 |
| Heavy Atoms | 14 |
| Complexity | 369.0943 |
Chemical Identifiers
| CAS Number | 42729-26-0 |
|---|---|
| SMILES | C1=CC(=CC(=C1)SC(F)(F)F)N=C=S |
Product Overview
3-(Trifluoromethylthio)phenyl isothiocyanate (CAS 42729-26-0), with molecular formula C8H4F3NS2 and molecular weight 234.97 g/mol. IUPAC: 1-isothiocyanato-3-(trifluoromethylsulfanyl)benzene.
Chemical Property Profile of 3-(Trifluoromethylthio)phenyl isothiocyanate
Property Insights of 3-(Trifluoromethylthio)phenyl isothiocyanate
The XLogP value of 4.0328 indicates that 3-(Trifluoromethylthio)phenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 12.36 Ų, 3-(Trifluoromethylthio)phenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Trifluoromethylthio)phenyl isothiocyanate 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-(Trifluoromethylthio)phenyl isothiocyanate?
The CAS number of 3-(Trifluoromethylthio)phenyl isothiocyanate is 42729-26-0.
What is the molecular formula of 3-(Trifluoromethylthio)phenyl isothiocyanate?
The molecular formula of 3-(Trifluoromethylthio)phenyl isothiocyanate is C8H4F3NS2.
What is the molecular weight of 3-(Trifluoromethylthio)phenyl isothiocyanate?
The molecular weight of 3-(Trifluoromethylthio)phenyl isothiocyanate is 234.97 g/mol.
Where can I buy 3-(Trifluoromethylthio)phenyl isothiocyanate?
You can request a quote for 3-(Trifluoromethylthio)phenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Trifluoromethylthio)phenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-(Trifluoromethylthio)phenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.