4-({[1-(2-fluorophenyl)cyclopentyl]methyl}amino)-1λ4-thian-1-one

• ChemBase ID: 764015
• Molecular Formular: C17H24FNOS
• Molecular Mass: 309.4419632
• Monoisotopic Mass: 309.15626361
• SMILES: S1(=O)CCC(NCC2(c3c(F)cccc3)CCCC2)CC1
• Canonical SMILES: O=S1CCC(CC1)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C17H24FNOS/c18-16-6-2-1-5-15(16)17(9-3-4-10-17)13-19-14-7-11-21(20)12-8-14/h1-2,5-6,14,19H,3-4,7-13H2
• InChIKey: REAHVOJNLOFSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(2-fluorophenyl)cyclopentyl]methyl}amino)-1λ^4-thian-1-one
• IUPAC Traditional name: 4-({[1-(2-fluorophenyl)cyclopentyl]methyl}amino)-1λ^4-thian-1-one
• Synonyms: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}tetrahydro-2H-thiopyran-4-amine 1-oxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3341002
• LogD (pH = 7.4): -0.40836444
• Log P: 1.8644923
• Molar Refractivity: 86.6797 cm^3
• Polarizability: 33.84104 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.13
• LOG S: -2.27
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4