5-bromo-2-methoxybenzene-1-thiol

• ChemBase ID: 279129
• Molecular Formular: C7H7BrOS
• Molecular Mass: 219.09888
• Monoisotopic Mass: 217.94009784
• SMILES: c1(cc(ccc1OC)Br)S
• Canonical SMILES: COc1ccc(cc1S)Br
• InChI: InChI=1S/C7H7BrOS/c1-9-6-3-2-5(8)4-7(6)10/h2-4,10H,1H3
• InChIKey: NVWMBFHESONALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxybenzene-1-thiol
• IUPAC Traditional name: 5-bromo-2-methoxybenzenethiol
• Synonyms: 5-bromo-2-methoxybenzene-1-thiol

Database IDs

• MDL Number: MFCD00068899
• PubChem SID: 164335039
• PubChem CID: 11276017

CALCULATED PROPERTIES

• Acid pKa: 5.30765
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2943995
• LogD (pH = 7.4): 1.3326309
• Log P: 2.6775343
• Molar Refractivity: 48.1538 cm^3
• Polarizability: 18.695324 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.529

Product Information

• Purity: 95%