5-bromo-2,4-dimethoxybenzene-1-thiol

• ChemBase ID: 282534
• Molecular Formular: C8H9BrO2S
• Molecular Mass: 249.12486
• Monoisotopic Mass: 247.95066253
• SMILES: c1c(c(cc(c1Br)OC)OC)S
• Canonical SMILES: COc1cc(OC)c(cc1S)Br
• InChI: InChI=1S/C8H9BrO2S/c1-10-6-4-7(11-2)8(12)3-5(6)9/h3-4,12H,1-2H3
• InChIKey: GQJFGNBPPVKCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dimethoxybenzene-1-thiol
• IUPAC Traditional name: 5-bromo-2,4-dimethoxybenzenethiol
• Synonyms: 5-bromo-2,4-dimethoxybenzene-1-thiol

Database IDs

• MDL Number: MFCD18089641
• PubChem SID: 180668065
• PubChem CID: 50989231

CALCULATED PROPERTIES

• Acid pKa: 5.279001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1206884
• LogD (pH = 7.4): 1.1702344
• Log P: 2.5198631
• Molar Refractivity: 54.617 cm^3
• Polarizability: 21.262514 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.272

Product Information

• Purity: 95%