1024436-77-8

Basic information

• Product Name: 3,3-DIMETHYLTHIO-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE
• Synonyms: 3,3-DIMETHYLTHIO-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE;3,3-bis(methylsulfanyl)-2-[4-(trifluoromethoxy)benzenesulfonyl]prop-2-enenitrile
• CAS NO: 1024436-77-8
• Molecular Formula: C₁₂H₁₀F₃NO₃S₃
• Molecular Weight: 369.4
• Mol File: 1024436-77-8.mol
• Article Data: 2

Chemical Properties

• Appearance: /
• CAS DataBase Reference: 3,3-DIMETHYLTHIO-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: 3,3-DIMETHYLTHIO-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE(1024436-77-8)
• EPA Substance Registry System: 3,3-DIMETHYLTHIO-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE(1024436-77-8)

Safety Data

• Hazardous Substances Data: 1024436-77-8(Hazardous Substances Data)

Upstream product

• 75-15-0 carbon disulfide 
• 217186-16-8 2-(4-trifluoromethoxybenzenesulfonyl)acetonitrile 
• 74-88-4 methyl iodide 

Downstream Products

• 651310-67-7 3-(4-trifluoromethoxy-benzenesulfonyl)-2-methylsulfanyl-pyrido[1,2-a]pyrimidin-4-ylideneamine 

Relevant articles and documents

Structure activity relationship studies of 3-arylsulfonyl-pyrido[1,2-a] pyrimidin-4-imines as potent 5-HT6 antagonists

Comprehensive structure activity relationship (SAR) studies were conducted on a focused screening hit, 2-(methylthio)-3-(phenylsulfonyl)-4H-pyrido[1,2-a] pyrimidin-4-imine (1, IC50: 4.0 nM), as 5-HT6 selective antagonists. Activity was improved some 2-4 fold when small, electron-donating groups were added to the central core as observed in 19, 20 and 26. Molecular docking of key compounds in a homology model of the human 5-HT6 receptor was used to rationalize our structure-activity relationship (SAR) findings. In pharmacokinetic experiments, compound 1 displayed good brain uptake in rats following intra-peritoneal administration, but limited oral bioavailability.