3-[(trifluoromethyl)sulfanyl]benzonitrile

• ChemBase ID: 93125
• Molecular Formular: C8H4F3NS
• Molecular Mass: 203.1842696
• Monoisotopic Mass: 203.00165479
• SMILES: S(c1cc(ccc1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C8H4F3NS/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H
• InChIKey: CIIUZJBOSHGHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(trifluoromethyl)sulfanyl]benzonitrile
• IUPAC Traditional name: 3-[(trifluoromethyl)sulfanyl]benzonitrile
• Synonyms: 3-(Trifluoromethylthio)benzonitrile 98%

Database IDs

• MDL Number: MFCD00236339
• PubChem SID: 162079810
• PubChem CID: 2777861

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7980683
• LogD (pH = 7.4): 3.7980683
• Log P: 3.7980683
• Molar Refractivity: 44.7651 cm^3
• Polarizability: 16.406216 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Stench