1-(4-{[methyl(thian-4-yl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 488794
• Molecular Formular: C13H19NOS2
• Molecular Mass: 269.42606
• Monoisotopic Mass: 269.09080623
• SMILES: c1(scc(c1)CN(C1CCSCC1)C)C(=O)C
• Canonical SMILES: CN(C1CCSCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H19NOS2/c1-10(15)13-7-11(9-17-13)8-14(2)12-3-5-16-6-4-12/h7,9,12H,3-6,8H2,1-2H3
• InChIKey: ACWQQVZAMSLPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[methyl(thian-4-yl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[methyl(thian-4-yl)amino]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913761
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2713805
• LogD (pH = 7.4): 1.4970323
• Log P: 2.2378316
• Molar Refractivity: 76.3465 cm^3
• Polarizability: 29.475235 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.1
• LOG S: -1.95
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4