2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

• ChemBase编号: 14732
• 分子式: C13H18N2S
• 平均质量: 234.36042
• 单一同位素质量: 234.11906959
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C13H18N2S/c1-13(2,3)8-4-5-9-10(7-14)12(15)16-11(9)6-8/h8H,4-6,15H2,1-3H3
• InChIKey: QDIYAWBTKKYATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• IUPAC传统名: 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• 别名: 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile; 2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile; 2-Amino-3-cyano-6-(tert-butyl)-4,5,6,7-tetrahydrobenzo[b]thiophene; 2-Amino-6-(tert-butyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile

登记号

• CAS号: 42159-76-2
• MDL号: MFCD00128283
• PubChem SID: 160978039
• PubChem CID: 616417

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8502016
• LogD (pH = 7.4): 3.8502016
• Log P: 3.8502016
• 摩尔折射率: 68.3393 cm^3
• 极化性: 25.788416 Å^3
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 180 - 182°C
• 疏水性(logP): 4.161

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%