3-[(4-fluorophenyl)sulfanyl]propanenitrile

• ChemBase ID: 250985
• Molecular Formular: C9H8FNS
• Molecular Mass: 181.2299232
• Monoisotopic Mass: 181.03614848
• SMILES: N#CCCSc1ccc(F)cc1
• Canonical SMILES: N#CCCSc1ccc(cc1)F
• InChI: InChI=1S/C9H8FNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
• InChIKey: GDUSAWSKPTUNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)sulfanyl]propanenitrile
• IUPAC Traditional name: 3-[(4-fluorophenyl)sulfanyl]propanenitrile
• Synonyms: 3-[(4-fluorophenyl)sulfanyl]propanenitrile

Database IDs

• MDL Number: MFCD02755222
• PubChem SID: 164306895
• PubChem CID: 2530243

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: 18.398281 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.212

Product Information

• Purity: 95%