CAS 13205-51-1

4-[(1,1-Dimethylethyl)thio]benzoic acid

Description:

4-[(1,1-Dimethylethyl)thio]benzoic acid, also known by its CAS number 13205-51-1, is an organic compound characterized by the presence of a benzoic acid moiety substituted with a thioether group. The thioether group features a tert-butyl group (1,1-dimethylethyl) attached to a sulfur atom, which is further connected to the para position of the benzoic acid ring. This compound typically exhibits moderate solubility in organic solvents and limited solubility in water due to its hydrophobic tert-butyl group. It may display acidic properties due to the carboxylic acid functional group, allowing it to participate in acid-base reactions. The presence of the sulfur atom can also impart unique reactivity, making it useful in various chemical syntheses and applications. Additionally, the compound may exhibit biological activity, which can be explored in pharmaceutical or agrochemical contexts. Overall, its structural features contribute to its potential utility in diverse chemical and industrial applications.

Formula: C₁₁H₁₄O₂S

InChI: InChI=1S/C11H14O2S/c1-11(2,3)14-9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

InChI key: InChIKey=LCECZYVHSXADNP-UHFFFAOYSA-N

SMILES: S(C(C)(C)C)C1=CC=C(C(O)=O)C=C1

Synonyms:

• Benzoic acid, 4-[(1,1-dimethylethyl)thio]-
• Benzoic acid, p-(tert-butylthio)-
• 4-(tert-Butylthio)benzoic acid
• 4-[(1,1-Dimethylethyl)thio]benzoic acid
• 4-(TERT-BUTYLSULFANYL)BENZOIC ACID