[(4-amino-3-fluorophenyl)sulfanyl]formonitrile

• ChemBase ID: 232570
• Molecular Formular: C7H5FN2S
• Molecular Mass: 168.1914032
• Monoisotopic Mass: 168.01574739
• SMILES: C(#N)Sc1cc(c(cc1)N)F
• Canonical SMILES: N#CSc1ccc(c(c1)F)N
• InChI: InChI=1S/C7H5FN2S/c8-6-3-5(11-4-9)1-2-7(6)10/h1-3H,10H2
• InChIKey: RPLHGFNIWGHYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-amino-3-fluorophenyl)sulfanyl]formonitrile
• IUPAC Traditional name: [(4-amino-3-fluorophenyl)sulfanyl]formonitrile
• Synonyms: 4-amino-3-fluorophenyl thiocyanate

Database IDs

• CAS Number: 14512-85-7
• MDL Number: MFCD04617227
• PubChem SID: 164288480
• PubChem CID: 4356365

CALCULATED PROPERTIES

• Acid pKa: 18.433945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5843613
• LogD (pH = 7.4): 1.5844208
• Log P: 1.5844215
• Molar Refractivity: 44.8402 cm^3
• Polarizability: 15.91061 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.671

Product Information

• Purity: 95%