3-{2-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 516180
• Molecular Formular: C16H21NO3S2
• Molecular Mass: 339.47284
• Monoisotopic Mass: 339.09628554
• SMILES: S1(=O)(=O)CC(CC(=O)N2Cc3c(cc(SC)cc3)CC2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H21NO3S2/c1-21-15-3-2-14-10-17(6-4-13(14)9-15)16(18)8-12-5-7-22(19,20)11-12/h2-3,9,12H,4-8,10-11H2,1H3
• InChIKey: JPWKIADBBIGRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{2-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.931492
• LogD (pH = 7.4): 0.93149215
• Log P: 0.93149215
• Molar Refractivity: 90.9427 cm^3
• Polarizability: 35.717243 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.13
• LOG S: -2.64
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3