![3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile structure](/static/products/1164/116495-11-5.webp)
3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
TL;DR: 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile (CAS 116495-11-5) is a chemical compound with molecular formula C13H10F3NOS2 and molecular weight 317.0156 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
Also Known As: Maybridge4_002130, 3,3-bis(methylthio)-2-[3-(trifluoromethyl)benzoyl]acrylonitrile, 2,5-Pyridinediamine, hydrochloride, 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile, 9737AC
Technical Specifications
| Molecular Formula | C13H10F3NOS2 |
| Molecular Weight | 317.0156 g/mol |
| XLogP | 3.9 |
| Topological Polar Surface Area (TPSA) | 91.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 317.0156 Da |
| Heavy Atoms | 20 |
| Complexity | 444.0 |
| SMILES | CSC(=C(C#N)C(=O)C1=CC(=CC=C1)C(F)(F)F)SC |
| InChIKey | AWHHDJOLSFGHQP-UHFFFAOYSA-N |
Chemical Property Profile of 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
Property Insights of 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
The XLogP value of 3.9 indicates that 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile. Following Lipinski's Rule of Five, 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The CAS number of 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile is 116495-11-5.
What is the molecular formula of 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The molecular formula of 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile is C13H10F3NOS2.
What is the molecular weight of 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The molecular weight of 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile is 317.0156 g/mol.
Where can I buy 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
You can request a quote for 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
Yes, CoreyChem provides custom synthesis services for 3,3-Bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.