3-({[3,5-bis(trifluoromethyl)phenyl]sulfanyl}methyl)-2,5-dichlorothiophene

• ChemBase ID: 95664
• Molecular Formular: C13H6Cl2F6S2
• Molecular Mass: 411.2131592
• Monoisotopic Mass: 409.91921687
• SMILES: s1c(c(cc1Cl)CSc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: Clc1sc(c(c1)CSc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl
• InChI: InChI=1S/C13H6Cl2F6S2/c14-10-1-6(11(15)23-10)5-22-9-3-7(12(16,17)18)2-8(4-9)13(19,20)21/h1-4H,5H2
• InChIKey: GYWIHBDBNZRSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3,5-bis(trifluoromethyl)phenyl]sulfanyl}methyl)-2,5-dichlorothiophene
• IUPAC Traditional name: 3-({[3,5-bis(trifluoromethyl)phenyl]sulfanyl}methyl)-2,5-dichlorothiophene
• Synonyms: 3-({[3,5-bis(trifluoromethyl)phenyl]thio}methyl)-2,5-dichlorothiophene

Database IDs

• MDL Number: MFCD01570043
• PubChem SID: 162082313
• PubChem CID: 2780198

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2983785
• LogD (pH = 7.4): 7.2983785
• Log P: 7.2983785
• Molar Refractivity: 80.4613 cm^3
• Polarizability: 30.079916 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false