2-{[(2-nitrophenyl)methyl]sulfanyl}-5-(trifluoromethyl)pyridine

• ChemBase ID: 259054
• Molecular Formular: C13H9F3N2O2S
• Molecular Mass: 314.2829696
• Monoisotopic Mass: 314.0336832
• SMILES: [N+](=O)(c1c(CSc2ncc(C(F)(F)F)cc2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CSc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O2S/c14-13(15,16)10-5-6-12(17-7-10)21-8-9-3-1-2-4-11(9)18(19)20/h1-7H,8H2
• InChIKey: NSXOGDSLFIUHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-nitrophenyl)methyl]sulfanyl}-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-{[(2-nitrophenyl)methyl]sulfanyl}-5-(trifluoromethyl)pyridine
• Synonyms: 2-{[(2-nitrophenyl)methyl]sulfanyl}-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD11857928
• PubChem SID: 164314964
• PubChem CID: 39870932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4165034
• LogD (pH = 7.4): 4.4167724
• Log P: 4.4167757
• Molar Refractivity: 74.9337 cm^3
• Polarizability: 26.969648 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 4.055

Product Information

• Purity: 95%