ethyl[(methylsulfanyl)(propylamino)methylidene]azanium 4-methylbenzene-1-sulfonate

• ChemBase编号: 79502
• 分子式: C14H24N2O3S2
• 平均质量: 332.48196
• 单一同位素质量: 332.12283464
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[O-].[NH+](=C(\NCCC)/SC)/CC
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CCCN/C(=[NH+]/CC)/SC
• InChI: InChI=1S/C7H16N2S.C7H8O3S/c1-4-6-9-7(10-3)8-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H2,1-3H3,(H,8,9);2-5H,1H3,(H,8,9,10)
• InChIKey: MOQFOBHCJIIMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(methylsulfanyl)(propylamino)methylidene]azanium 4-methylbenzene-1-sulfonate
• IUPAC传统名: ethyl[(methylsulfanyl)(propylamino)methylidene]azanium tosylate
• 别名: ethyl[(methylthio)(propylamino)methylidene]ammonium 4-methylbenzene-1-sulphonate

登记号

• MDL号: MFCD00213739
• PubChem SID: 162044265
• PubChem CID: 2775151

理论计算性质

• Acid pKa: -2.1372879
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• 摩尔折射率: 40.6 cm^3
• 极化性: 16.615282 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true