2,3,5,6-tetrachlorobenzene-1-thiol

• ChemBase ID: 82846
• Molecular Formular: C6H2Cl4S
• Molecular Mass: 247.95708
• Monoisotopic Mass: 245.86313178
• SMILES: Sc1c(c(cc(c1Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1Cl)S)Cl
• InChI: InChI=1S/C6H2Cl4S/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
• InChIKey: IUPWBUULPWMLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrachlorobenzene-1-thiol
• IUPAC Traditional name: 2,3,5,6-tetrachlorobenzenethiol
• Synonyms: 2,3,5,6-tetrachlorobenzene-1-thiol

Database IDs

• CAS Number: 4707-16-8
• MDL Number: MFCD00174225
• PubChem SID: 162069965
• PubChem CID: 2779183

CALCULATED PROPERTIES

• Acid pKa: 4.01729
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.3160424
• LogD (pH = 7.4): 3.0609863
• Log P: 4.4826317
• Molar Refractivity: 53.287 cm^3
• Polarizability: 21.100834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true