Cas no 1806381-20-3 (3-(4-Methyl-3-(trifluoromethylthio)phenyl)propanenitrile)

3-(4-Methyl-3-(trifluoromethylthio)phenyl)propanenitrile is a specialized organic compound featuring a phenyl ring substituted with a methyl group and a trifluoromethylthio moiety, further functionalized with a propanenitrile chain. This structure imparts unique reactivity and stability, making it valuable in pharmaceutical and agrochemical synthesis. The trifluoromethylthio group enhances lipophilicity and metabolic resistance, while the nitrile functionality offers versatility for further derivatization. Its well-defined molecular architecture ensures consistent performance in cross-coupling reactions and other transformations. The compound is particularly useful in the development of bioactive molecules, where its balanced electronic and steric properties contribute to optimized binding interactions. Suitable for research and industrial applications requiring high-purity intermediates.
3-(4-Methyl-3-(trifluoromethylthio)phenyl)propanenitrile structure
1806381-20-3 structure
Product Name:3-(4-Methyl-3-(trifluoromethylthio)phenyl)propanenitrile
CAS No:1806381-20-3
MF:C11H10F3NS
MW:245.264011859894
CID:5002053
Update Time:2025-05-27

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

Names and Identifiers

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

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
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A010013628-250mg
3-(4-Methyl-3-(trifluoromethylthio)phenyl)propanenitrile
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3-(4-Methyl-3-(trifluoromethylthio)phenyl)propanenitrile
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