6-chloro-N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)hexanamide

• ChemBase ID: 81179
• Molecular Formular: C15H20Cl3NOS
• Molecular Mass: 368.7494
• Monoisotopic Mass: 367.03311831
• SMILES: O=C(NCCSCc1c(cccc1Cl)Cl)CCCCCCl
• Canonical SMILES: ClCCCCCC(=O)NCCSCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H20Cl3NOS/c16-8-3-1-2-7-15(20)19-9-10-21-11-12-13(17)5-4-6-14(12)18/h4-6H,1-3,7-11H2,(H,19,20)
• InChIKey: DQCAYFCYUJQNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)hexanamide
• IUPAC Traditional name: 6-chloro-N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)hexanamide
• Synonyms: 6-chloro-N-{2-[(2,6-dichlorobenzyl)thio]ethyl}hexanamide

Database IDs

• MDL Number: MFCD02089584
• PubChem SID: 162068298
• PubChem CID: 2777021

CALCULATED PROPERTIES

• Acid pKa: 13.929573
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7666955
• LogD (pH = 7.4): 4.7666965
• Log P: 4.7666965
• Molar Refractivity: 94.1695 cm^3
• Polarizability: 36.775013 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true