2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile
TL;DR: 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile (CAS 625376-92-3) is a chemical compound with molecular formula C17H11F3N2O2S and molecular weight 364.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
Also Known As: 2-(allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile, 6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile, 6-(2H-1,3-benzodioxol-5-yl)-2-(prop-2-en-1-ylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile, 2-(allylthio)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile
| Molecular Formula | C17H11F3N2O2S |
|---|---|
| Molecular Weight | 364.05 g/mol |
| LogP | 4.64588 |
| Topological Polar Surface Area | 55.14 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 364.04935 |
| Heavy Atoms | 25 |
| Complexity | 875.4174 |
Chemical Identifiers
| CAS Number | 625376-92-3 |
|---|---|
| SMILES | C=CCSC1=C(C(=CC(=N1)C2=CC3=C(C=C2)OCO3)C(F)(F)F)C#N |
Product Overview
2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile (CAS 625376-92-3), with molecular formula C17H11F3N2O2S and molecular weight 364.05 g/mol. IUPAC: 6-(1,3-benzodioxol-5-yl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
Chemical Property Profile of 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile
Property Insights of 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile
The XLogP value of 4.64588 indicates that 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.14 Ų, 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile has 0 hydrogen bond donor(s) and 5 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-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile?
The CAS number of 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile is 625376-92-3.
What is the molecular formula of 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile?
The molecular formula of 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile is C17H11F3N2O2S.
What is the molecular weight of 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile?
The molecular weight of 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile is 364.05 g/mol.
Where can I buy 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile?
You can request a quote for 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.