[(2-fluorophenyl)sulfanyl]formonitrile

• ChemBase ID: 266716
• Molecular Formular: C7H4FNS
• Molecular Mass: 153.1767632
• Monoisotopic Mass: 153.00484835
• SMILES: C(#N)Sc1c(F)cccc1
• Canonical SMILES: N#CSc1ccccc1F
• InChI: InChI=1S/C7H4FNS/c8-6-3-1-2-4-7(6)10-5-9/h1-4H
• InChIKey: OKRQLNHVJHGNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluorophenyl)sulfanyl]formonitrile
• IUPAC Traditional name: [(2-fluorophenyl)sulfanyl]formonitrile
• Synonyms: [(2-fluorophenyl)sulfanyl]formonitrile

Database IDs

• MDL Number: MFCD15209720
• PubChem SID: 164322626
• PubChem CID: 47002807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4133475
• LogD (pH = 7.4): 2.4133475
• Log P: 2.4133475
• Molar Refractivity: 40.1398 cm^3
• Polarizability: 14.755986 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.698

Product Information

• Purity: 95%