5-chloro-2-[(4-chloro-2-hydroxy-6-methylphenyl)sulfanyl]-3-methylphenol

• ChemBase ID: 126498
• Molecular Formular: C14H12Cl2O2S
• Molecular Mass: 315.21488
• Monoisotopic Mass: 313.99350598
• SMILES: Clc1cc(c(Sc2c(cc(Cl)cc2O)C)c(O)c1)C
• Canonical SMILES: Clc1cc(C)c(c(c1)O)Sc1c(C)cc(cc1O)Cl
• InChI: InChI=1S/C14H12Cl2O2S/c1-7-3-9(15)5-11(17)13(7)19-14-8(2)4-10(16)6-12(14)18/h3-6,17-18H,1-2H3
• InChIKey: HQRDNJVKXWYKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(4-chloro-2-hydroxy-6-methylphenyl)sulfanyl]-3-methylphenol
• IUPAC Systematic name: 2,2’-Sulfanediylbis(5-chloro-3-methylphenol)
• IUPAC Traditional name: 5-chloro-2-[(4-chloro-2-hydroxy-6-methylphenyl)sulfanyl]-3-methylphenol
• Synonyms: Chlorbisan; 2,2'-Thiobis(4-chloro-6-methylphenol)

Database IDs

• CAS Number: 4418-66-0
• PubChem SID: 162220831
• PubChem CID: 20468
• Chemspider ID: 19275
• Wikipedia Title: Chlorbisan

CALCULATED PROPERTIES

• Acid pKa: 6.2750077
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.7227616
• LogD (pH = 7.4): 4.603461
• Log P: 5.789797
• Molar Refractivity: 82.3959 cm^3
• Polarizability: 31.461569 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false