CAS 898754-31-9

2-[3-[2-(Methylthio)phenyl]-1-oxopropyl]benzonitrile

Description:

2-[3-[2-(Methylthio)phenyl]-1-oxopropyl]benzonitrile, identified by its CAS number 898754-31-9, is a chemical compound that features a complex structure characterized by multiple functional groups. It contains a benzonitrile moiety, which is a benzene ring substituted with a nitrile group, indicating the presence of a carbon-nitrogen triple bond. The compound also includes a propanoyl group linked to a phenyl ring that has a methylthio substituent, which introduces sulfur into the structure, potentially affecting its reactivity and solubility. The presence of the methylthio group may enhance lipophilicity, influencing the compound's biological activity and interactions. This compound is likely to exhibit properties typical of organic molecules, such as varying solubility in polar and non-polar solvents, and may participate in various chemical reactions, including nucleophilic substitutions or electrophilic additions. Its specific applications and biological activity would depend on its interaction with biological targets, making it of interest in pharmaceutical research and development.

Formula: C₁₇H₁₅NOS

InChI: InChI=1S/C17H15NOS/c1-20-17-9-5-3-6-13(17)10-11-16(19)15-8-4-2-7-14(15)12-18/h2-9H,10-11H2,1H3

InChI key: InChIKey=KPBYWJPJPDWYDV-UHFFFAOYSA-N

SMILES: C(CCC1=C(SC)C=CC=C1)(=O)C2=C(C#N)C=CC=C2

Synonyms:

• Benzonitrile, 2-[3-[2-(methylthio)phenyl]-1-oxopropyl]-
• 2-[3-[2-(Methylthio)phenyl]-1-oxopropyl]benzonitrile