[2-(butanoylsulfanyl)ethyl]trimethylazanium

• ChemBase编号: 3861
• 分子式: C9H20NOS+
• 平均质量: 190.3262
• 单一同位素质量: 190.12656027
• SMILES: CCCC(=O)SCC[N+](C)(C)C
• Canonical SMILES: CCCC(=O)SCC[N+](C)(C)C
• InChI: InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
• InChIKey: AWBGQVBMGBZGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(butanoylsulfanyl)ethyl]trimethylazanium
• IUPAC传统名: butyrylthiocholine
• 别名: Butyrylthiocholine

登记号

• PubChem SID: 46508351; 160967298
• PubChem CID: 20689

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.5810952
• LogD (pH = 7.4): -2.5810952
• Log P: -2.5810952
• 摩尔折射率: 67.0723 cm^3
• 极化性: 21.945974 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.35
• LOG S: -4.57
• 溶解度: 6.06e-03 g/l

详细说明

DrugBank - DB04250

• Drug Groups: experimental
• Description: A sulfur-containing analog of butyrylcholine which is hydrolyzed by butyrylcholinesterase to butyrate and thiocholine. It is used as a reagent in the determination of butyrylcholinesterase activity. [PubChem]