2-{[(3-bromophenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 248638
• Molecular Formular: C9H9BrO2S
• Molecular Mass: 261.13556
• Monoisotopic Mass: 259.95066253
• SMILES: C(=O)(O)CSCc1cc(Br)ccc1
• Canonical SMILES: OC(=O)CSCc1cccc(c1)Br
• InChI: InChI=1S/C9H9BrO2S/c10-8-3-1-2-7(4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: RVSYZDWHMKOERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-bromophenyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(3-bromophenyl)methyl]sulfanyl}acetic acid
• Synonyms: [(3-bromobenzyl)thio]acetic acid

Database IDs

• MDL Number: MFCD00486087
• PubChem SID: 164304548
• PubChem CID: 4342657

CALCULATED PROPERTIES

• Acid pKa: 3.3300028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6253308
• LogD (pH = 7.4): -0.6398946
• Log P: 2.7796767
• Molar Refractivity: 57.4085 cm^3
• Polarizability: 22.283415 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.896

Product Information

• Purity: 95%