4-sulfanyl-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 247073
• Molecular Formular: C8H4F3NS
• Molecular Mass: 203.1842696
• Monoisotopic Mass: 203.00165479
• SMILES: C(c1c(C#N)ccc(c1)S)(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)S
• InChI: InChI=1S/C8H4F3NS/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3,13H
• InChIKey: IWZHVFBVXGOFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfanyl-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-sulfanyl-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-sulfanyl-2-(trifluoromethyl)benzonitrile

Database IDs

• MDL Number: MFCD11178413
• PubChem SID: 164302983
• PubChem CID: 20037174

CALCULATED PROPERTIES

• Acid pKa: 4.69881
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0278866
• LogD (pH = 7.4): 1.3957616
• Log P: 2.8003976
• Molar Refractivity: 45.7631 cm^3
• Polarizability: 16.375893 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.262

Product Information

• Purity: 95%