potassium 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioylsulfanide

• ChemBase编号: 123971
• 分子式: C12H11KN2S2
• 平均质量: 286.45744
• 单一同位素质量: 286.00007204
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=S)[S-])C1.[K+]
• Canonical SMILES: [S-]C(=S)N1CCc2c(C1)c1ccccc1[nH]2.[K+]
• InChI: InChI=1S/C12H12N2S2.K/c15-12(16)14-6-5-11-9(7-14)8-3-1-2-4-10(8)13-11;/h1-4,13H,5-7H2,(H,15,16);/q;+1/p-1
• InChIKey: YFBMRSRBFUNOPL-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioylsulfanide
• IUPAC传统名: potassium 1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioylsulfanide
• 别名: potassium 3,4-dihydro-1H-pyrido[4,3-b]indole-2(5H)-carbodithioate

登记号

• PubChem SID: 162218324
• PubChem CID: 49651936

理论计算性质

• Acid pKa: 1.9889444
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 1.7070092
• LogD (pH = 7.4): 1.7053078
• Log P: 2.848268
• 摩尔折射率: 75.2573 cm^3
• 极化性: 30.205822 Å^3
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: K+