potassium 8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioylsulfanide

• ChemBase编号: 123972
• 分子式: C13H13KN2OS2
• 平均质量: 316.48342
• 单一同位素质量: 316.01063673
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=S)[S-])C2.[K+]
• Canonical SMILES: [S-]C(=S)N1Cc2c(CC1)[nH]c1c2cc(OC)cc1.[K+]
• InChI: InChI=1S/C13H14N2OS2.K/c1-16-8-2-3-11-9(6-8)10-7-15(13(17)18)5-4-12(10)14-11;/h2-3,6,14H,4-5,7H2,1H3,(H,17,18);/q;+1/p-1
• InChIKey: NKJWRMQCPIDHSM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioylsulfanide
• IUPAC传统名: potassium 8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioylsulfanide
• 别名: potassium 8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indole-2(5H)-carbodithioate

登记号

• PubChem SID: 162218325
• PubChem CID: 49651938

理论计算性质

• Acid pKa: 1.9889445
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.5493379
• LogD (pH = 7.4): 1.5476366
• Log P: 2.6905968
• 摩尔折射率: 81.7205 cm^3
• 极化性: 32.670593 Å^3
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: K+