2-[(4-bromo-2,5-dimethylphenyl)sulfanyl]acetic acid

• ChemBase ID: 228261
• Molecular Formular: C10H11BrO2S
• Molecular Mass: 275.16214
• Monoisotopic Mass: 273.96631259
• SMILES: c1(cc(c(cc1C)Br)C)SCC(=O)O
• Canonical SMILES: Cc1cc(Br)c(cc1SCC(=O)O)C
• InChI: InChI=1S/C10H11BrO2S/c1-6-4-9(14-5-10(12)13)7(2)3-8(6)11/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: DSRRLQXXVLYCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromo-2,5-dimethylphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-bromo-2,5-dimethylphenyl)sulfanyl]acetic acid
• Synonyms: (4-Bromo-2,5-dimethyl-phenylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD00683067
• PubChem SID: 164284171
• PubChem CID: 3681935

CALCULATED PROPERTIES

• Acid pKa: 3.3935673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4699838
• LogD (pH = 7.4): 0.15917516
• Log P: 3.5637078
• Molar Refractivity: 62.7543 cm^3
• Polarizability: 23.939604 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.801

Product Information

• Purity: 95%