3-[(2-fluorophenyl)sulfanyl]propanenitrile

• ChemBase ID: 95665
• Molecular Formular: C9H8FNS
• Molecular Mass: 181.2299232
• Monoisotopic Mass: 181.03614848
• SMILES: N#CCCSc1c(cccc1)F
• Canonical SMILES: N#CCCSc1ccccc1F
• InChI: InChI=1S/C9H8FNS/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,7H2
• InChIKey: WZFJCXSDORHWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)sulfanyl]propanenitrile
• IUPAC Traditional name: 3-[(2-fluorophenyl)sulfanyl]propanenitrile
• Synonyms: 3-[(2-fluorophenyl)thio]propanenitrile

Database IDs

• MDL Number: MFCD00105687
• PubChem SID: 162082314
• PubChem CID: 587963

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4133317
• LogD (pH = 7.4): 2.4133317
• Log P: 2.4133317
• Molar Refractivity: 48.8458 cm^3
• Polarizability: 18.406313 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true