3-(4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 434447
• Molecular Formular: C16H24N2O2S2
• Molecular Mass: 340.50396
• Monoisotopic Mass: 340.12792002
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3cc(SC)ccc3)CC2)CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H24N2O2S2/c1-21-16-4-2-3-14(11-16)12-17-6-8-18(9-7-17)15-5-10-22(19,20)13-15/h2-4,11,15H,5-10,12-13H2,1H3
• InChIKey: MYLQRORUHDCHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-4-[3-(methylthio)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25896078
• LogD (pH = 7.4): 1.1325569
• Log P: 1.1700629
• Molar Refractivity: 93.9607 cm^3
• Polarizability: 37.55037 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.3
• LOG S: -0.93
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4