1,5-dichloro-2-[(2,4-dichloro-5-methylphenyl)disulfanyl]-4-methylbenzene

• ChemBase ID: 79049
• Molecular Formular: C14H10Cl4S2
• Molecular Mass: 384.1712
• Monoisotopic Mass: 381.89780304
• SMILES: S(c1c(cc(c(c1)C)Cl)Cl)Sc1cc(c(cc1Cl)Cl)C
• Canonical SMILES: Clc1cc(Cl)c(cc1SSc1cc(C)c(cc1Cl)Cl)C
• InChI: InChI=1S/C14H10Cl4S2/c1-7-3-13(11(17)5-9(7)15)19-20-14-4-8(2)10(16)6-12(14)18/h3-6H,1-2H3
• InChIKey: PJXJVCCMXWQPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2-[(2,4-dichloro-5-methylphenyl)disulfanyl]-4-methylbenzene
• IUPAC Traditional name: 1,5-dichloro-2-[(2,4-dichloro-5-methylphenyl)disulfanyl]-4-methylbenzene
• Synonyms: di(2,4-dichloro-5-methylphenyl) disulphide

Database IDs

• MDL Number: MFCD00043965
• PubChem SID: 162043812
• PubChem CID: 2774634

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.016767
• LogD (pH = 7.4): 8.016767
• Log P: 8.016767
• Molar Refractivity: 91.7618 cm^3
• Polarizability: 37.10147 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false