4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 508016
• Molecular Formular: C16H20FNO3S
• Molecular Mass: 325.3983032
• Monoisotopic Mass: 325.11479273
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCS(=O)(=O)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H20FNO3S/c1-15(2)11-16(15,12-3-5-13(17)6-4-12)14(19)18-7-9-22(20,21)10-8-18/h3-6H,7-11H2,1-2H3
• InChIKey: CNBVZGXAWMFDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2768031
• LogD (pH = 7.4): 1.2768033
• Log P: 1.2768033
• Molar Refractivity: 81.0964 cm^3
• Polarizability: 32.385777 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -2.78
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2