Cas no 1806451-64-8 (3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile)

3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile is a specialized organic compound featuring a trifluoromethylthio (SCF?) group, known for its strong electron-withdrawing properties and lipophilicity. The compound's structure combines a nitrile-functionalized propyl chain with a substituted phenyl ring, making it valuable in pharmaceutical and agrochemical research as an intermediate. The trifluoromethylthio group enhances metabolic stability and bioavailability, while the nitrile moiety offers reactivity for further derivatization. This compound is particularly useful in the synthesis of bioactive molecules, where its unique electronic and steric properties contribute to improved binding affinity and selectivity. Its stability under various reaction conditions further underscores its utility in advanced synthetic applications.
3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile structure
1806451-64-8 structure
Product Name:3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile
CAS No:1806451-64-8
MF:C11H10F3NS
MW:245.264011859894
CID:5004924
Update Time:2025-05-22

3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile Chemical and Physical Properties

Names and Identifiers

    • 3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile
    • Inchi: 1S/C11H10F3NS/c1-8-7-10(16-11(12,13)14)5-4-9(8)3-2-6-15/h4-5,7H,2-3H2,1H3
    • InChI Key: QJLVXDDJVVTXRU-UHFFFAOYSA-N
    • SMILES: S(C(F)(F)F)C1C=CC(=C(C)C=1)CCC#N

Computed Properties

  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 268
  • XLogP3: 4
  • Topological Polar Surface Area: 49.1

3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Alichem
A010009533-250mg
3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile
1806451-64-8 97%
250mg
494.40 USD 2021-07-06
Alichem
A010009533-500mg
3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile
1806451-64-8 97%
500mg
798.70 USD 2021-07-06
Alichem
A010009533-1g
3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile
1806451-64-8 97%
1g
1,504.90 USD 2021-07-06

Additional information on 3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile

Research Briefing on 3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile (CAS: 1806451-64-8)

In recent years, the compound 3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile (CAS: 1806451-64-8) has garnered significant attention in the field of chemical biology and pharmaceutical research. This nitrile derivative, characterized by its trifluoromethylthio moiety, has shown promising potential in various applications, including drug discovery and agrochemical development. The unique structural features of this compound, particularly the presence of the trifluoromethylthio group, contribute to its enhanced biological activity and metabolic stability, making it a valuable candidate for further investigation.

Recent studies have focused on the synthesis and optimization of 3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile to improve its yield and purity. Advanced synthetic routes, such as palladium-catalyzed cross-coupling reactions and nucleophilic aromatic substitution, have been employed to achieve high efficiency and selectivity. These methodologies not only facilitate the scalable production of the compound but also enable the introduction of diverse functional groups, thereby expanding its applicability in medicinal chemistry.

The biological activity of 3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile has been evaluated in several preclinical models. Preliminary findings suggest that this compound exhibits potent inhibitory effects on specific enzymatic targets, including kinases and proteases, which are implicated in various disease pathways. For instance, its interaction with the ATP-binding site of certain kinases has been demonstrated through X-ray crystallography and molecular docking studies, providing insights into its mechanism of action and potential therapeutic applications.

In addition to its pharmacological potential, 3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile has also been explored for its utility in agrochemicals. The trifluoromethylthio group is known to enhance the lipophilicity and bioactivity of pesticidal compounds, making this derivative a promising candidate for the development of next-generation pesticides. Field trials have shown that derivatives of this compound exhibit improved efficacy against a broad spectrum of pests while maintaining favorable environmental safety profiles.

Despite these advancements, challenges remain in the development and commercialization of 3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile. Issues such as metabolic stability, toxicity, and formulation optimization need to be addressed through further research. Collaborative efforts between academia and industry are essential to overcome these hurdles and unlock the full potential of this compound. Future studies should focus on structure-activity relationship (SAR) analyses to identify optimal derivatives and explore their applications in diverse therapeutic and agricultural contexts.

In conclusion, 3-(2-Methyl-4-(trifluoromethylthio)phenyl)propanenitrile (CAS: 1806451-64-8) represents a versatile and promising compound in the realms of drug discovery and agrochemical development. Its unique structural attributes and demonstrated biological activities underscore its potential as a lead candidate for further investigation. Continued research and innovation in this area are expected to yield significant contributions to the chemical biology and pharmaceutical industries.

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