N-[3-(tert-butylsulfanyl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase编号: 15488
• 分子式: C14H22N2OS
• 平均质量: 266.40228
• 单一同位素质量: 266.14528433
• SMILES: c1cnc(c(c1)SC(C)(C)C)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncccc1SC(C)(C)C
• InChI: InChI=1S/C14H22N2OS/c1-13(2,3)12(17)16-11-10(8-7-9-15-11)18-14(4,5)6/h7-9H,1-6H3,(H,15,16,17)
• InChIKey: YAEGKCCMYHKSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylsulfanyl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[3-(tert-butylsulfanyl)pyridin-2-yl]-2,2-dimethylpropanamide
• 别名: N-(3-tert-Butylsulfanyl-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(3-tert-Butylsulfanyl-pyridin-2-yl)-2,2-dimethyl-propionamide

登记号

• CAS号: 551950-44-8
• MDL号: MFCD05663512
• PubChem SID: 160978795
• PubChem CID: 17998714

理论计算性质

• Acid pKa: 11.653351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7535262
• LogD (pH = 7.4): 3.7580392
• Log P: 3.7581205
• 摩尔折射率: 79.4921 cm^3
• 极化性: 30.255577 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 105.1-105.3°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C14H22N2OS

详细说明

Sigma Aldrich - ADE000268

Other Notes
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