2,5-dichloro-3-({[(4-chlorophenyl)methyl]sulfanyl}methyl)thiophene

• ChemBase ID: 81351
• Molecular Formular: C12H9Cl3S2
• Molecular Mass: 323.68886
• Monoisotopic Mass: 321.92112533
• SMILES: s1c(c(cc1Cl)CSCc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)CSCc1cc(sc1Cl)Cl
• InChI: InChI=1S/C12H9Cl3S2/c13-10-3-1-8(2-4-10)6-16-7-9-5-11(14)17-12(9)15/h1-5H,6-7H2
• InChIKey: NFURHVIBDYSGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-({[(4-chlorophenyl)methyl]sulfanyl}methyl)thiophene
• IUPAC Traditional name: 2,5-dichloro-3-({[(4-chlorophenyl)methyl]sulfanyl}methyl)thiophene
• Synonyms: 2,5-dichloro-3-{[(4-chlorobenzyl)thio]methyl}thiophene

Database IDs

• MDL Number: MFCD01570040
• PubChem SID: 162068470
• PubChem CID: 2777222

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.389538
• LogD (pH = 7.4): 6.389538
• Log P: 6.389538
• Molar Refractivity: 78.0553 cm^3
• Polarizability: 31.07917 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false