1-(thiophen-2-ylsulfanyl)-3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)propan-2-ol

• ChemBase ID: 95801
• Molecular Formular: C15H15F3OS3
• Molecular Mass: 364.4692096
• Monoisotopic Mass: 364.02371276
• SMILES: s1c(ccc1)SCC(CSCc1cccc(c1)C(F)(F)F)O
• Canonical SMILES: OC(CSc1cccs1)CSCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H15F3OS3/c16-15(17,18)12-4-1-3-11(7-12)8-20-9-13(19)10-22-14-5-2-6-21-14/h1-7,13,19H,8-10H2
• InChIKey: WYZVNMJMUVOHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylsulfanyl)-3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)propan-2-ol
• IUPAC Traditional name: 1-(thiophen-2-ylsulfanyl)-3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)propan-2-ol
• Synonyms: 1-(2-thienylthio)-3-{[3-(trifluoromethyl)benzyl]thio}propan-2-ol

Database IDs

• MDL Number: MFCD00115048
• PubChem SID: 162082450
• PubChem CID: 2780418

CALCULATED PROPERTIES

• Acid pKa: 14.526913
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9487934
• LogD (pH = 7.4): 4.9487934
• Log P: 4.9487934
• Molar Refractivity: 89.0097 cm^3
• Polarizability: 33.740524 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true