4-(propan-2-ylsulfanyl)benzoic acid

• ChemBase ID: 116409
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(c1ccc(SC(C)C)cc1)O
• Canonical SMILES: CC(Sc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C10H12O2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
• InChIKey: CPQZLTQBBLQRIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-ylsulfanyl)benzoic acid
• IUPAC Traditional name: 4-(isopropylsulfanyl)benzoic acid
• Synonyms: 4-(isopropylthio)benzoic acid; 4-(propan-2-ylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD09735126
• PubChem SID: 162101066
• PubChem CID: 16788363

CALCULATED PROPERTIES

• Acid pKa: 4.0972233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4084802
• LogD (pH = 7.4): -0.27580938
• Log P: 2.824873
• Molar Refractivity: 55.3389 cm^3
• Polarizability: 21.218634 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Partition Coefficient: 3.322
• Hydrophobicity(logP): 3.346

Product Information

• Purity: 95%; 95+%