2-(pyridin-3-yl)piperidin-1-ium; bis(propan-2-yl) sulfanidyl(sulfanylidene)phosphonite

• ChemBase编号: 200108
• 分子式: C16H29N2O2PS2
• 平均质量: 376.517421
• 单一同位素质量: 376.14080681
• SMILES: P(=S)([S-])(OC(C)C)OC(C)C.[NH2+]1C(c2cnccc2)CCCC1
• Canonical SMILES: C1CC[NH2+]C(C1)c1cccnc1.CC(OP(=S)(OC(C)C)[S-])C
• InChI: InChI=1S/C10H14N2.C6H15O2PS2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;1-5(2)7-9(10,11)8-6(3)4/h3-4,6,8,10,12H,1-2,5,7H2;5-6H,1-4H3,(H,10,11)
• InChIKey: FDGFRSQUNPAUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)piperidin-1-ium; bis(propan-2-yl) sulfanidyl(sulfanylidene)phosphonite
• IUPAC传统名: 2-(pyridin-3-yl)piperidin-1-ium; diisopropyl sulfanidyl(sulfanylidene)phosphonite

登记号

• PubChem SID: 164256018
• PubChem CID: 16399560

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.9107507
• LogD (pH = 7.4): -0.6504358
• Log P: 1.2240554
• 摩尔折射率: 60.3762 cm^3
• 极化性: 19.37171 Å^3
• 极化表面积: 29.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: O,O-diisopropyl phosphorodithioate
• 分类: Rare Derivatives of Natural Compounds