1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 569568
• Molecular Formular: C13H16FNOS
• Molecular Mass: 253.3356432
• Monoisotopic Mass: 253.09366336
• SMILES: N1(C(=O)CSC)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: CSCC(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C13H16FNOS/c1-17-9-13(16)15-7-6-11(8-15)10-2-4-12(14)5-3-10/h2-5,11H,6-9H2,1H3
• InChIKey: OZXWRWSNMLVPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• Synonyms: 3-(4-fluorophenyl)-1-[(methylthio)acetyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0779147
• LogD (pH = 7.4): 2.0779147
• Log P: 2.0779147
• Molar Refractivity: 69.0635 cm^3
• Polarizability: 26.42236 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.46
• LOG S: -3.15
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3