4-[4-(methylsulfanyl)phenyl]-4-oxobutanoic acid

• ChemBase ID: 239618
• Molecular Formular: C11H12O3S
• Molecular Mass: 224.27618
• Monoisotopic Mass: 224.05071524
• SMILES: C(=O)(c1ccc(SC)cc1)CCC(=O)O
• Canonical SMILES: CSc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C11H12O3S/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: BFZJEFYDHMQRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methylsulfanyl)phenyl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(methylsulfanyl)phenyl]-4-oxobutanoic acid
• Synonyms: 4-[4-(methylthio)phenyl]-4-oxobutanoic acid

Database IDs

• CAS Number: 7028-67-3
• MDL Number: MFCD00082636
• PubChem SID: 164295528
• PubChem CID: 2063715

CALCULATED PROPERTIES

• Acid pKa: 3.7622528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24531342
• LogD (pH = 7.4): -1.2953383
• Log P: 1.9839733
• Molar Refractivity: 60.113 cm^3
• Polarizability: 23.154375 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%