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

• ChemBase ID: 270773
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: c1c(c(cc(c1OC)OC)Cl)S
• Canonical SMILES: COc1cc(Cl)c(cc1OC)S
• InChI: InChI=1S/C8H9ClO2S/c1-10-6-3-5(9)8(12)4-7(6)11-2/h3-4,12H,1-2H3
• InChIKey: REIRDXYGRJGSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11206293
• PubChem SID: 164326683
• PubChem CID: 43152914

CALCULATED PROPERTIES

• Acid pKa: 5.2643013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9476181
• LogD (pH = 7.4): 1.0031997
• Log P: 2.3551552
• Molar Refractivity: 51.799 cm^3
• Polarizability: 20.306883 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.002

Product Information

• Purity: 95%