3-(benzoylsulfanyl)-2-methylpropanoic acid

• ChemBase ID: 44792
• Molecular Formular: C11H12O3S
• Molecular Mass: 224.27618
• Monoisotopic Mass: 224.05071524
• SMILES: C(=O)(SCC(C(=O)O)C)c1ccccc1
• Canonical SMILES: CC(C(=O)O)CSC(=O)c1ccccc1
• InChI: InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
• InChIKey: BCAYPPFBOJCRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzoylsulfanyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(benzoylsulfanyl)-2-methylpropanoic acid
• Synonyms: 3-(Benzoylsulfanyl)-2-methylpropanoic acid; 2-Methyl-3-[(phenylcarbonyl)sulphanyl]propanoic acid; 3-(Benzoylthio)-2-methylpropanoic acid

Database IDs

• CAS Number: 74431-50-8
• MDL Number: MFCD09864827
• PubChem SID: 162049555
• PubChem CID: 569497

CALCULATED PROPERTIES

• Acid pKa: 3.9617171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.339287
• LogD (pH = 7.4): -0.29505816
• Log P: 2.8855567
• Molar Refractivity: 59.7867 cm^3
• Polarizability: 23.210789 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%