2-{[(4-bromophenyl)methyl]sulfanyl}propanoic acid

• ChemBase ID: 243138
• Molecular Formular: C10H11BrO2S
• Molecular Mass: 275.16214
• Monoisotopic Mass: 273.96631259
• SMILES: C(=O)(C(SCc1ccc(Br)cc1)C)O
• Canonical SMILES: CC(C(=O)O)SCc1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO2S/c1-7(10(12)13)14-6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: GDPFLWRTLIJQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromophenyl)methyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-{[(4-bromophenyl)methyl]sulfanyl}propanoic acid
• Synonyms: 2-[(4-bromobenzyl)thio]propanoic acid

Database IDs

• MDL Number: MFCD06375875
• PubChem SID: 164299048
• PubChem CID: 4961695

CALCULATED PROPERTIES

• Acid pKa: 3.4138415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2741088
• LogD (pH = 7.4): -0.050934363
• Log P: 3.348441
• Molar Refractivity: 61.9024 cm^3
• Polarizability: 24.098042 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.425

Product Information

• Purity: 95%