(5,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

• ChemBase编号: 286642
• 分子式: C11H17NS
• 平均质量: 195.32438
• 单一同位素质量: 195.10817055
• SMILES: c12c(sc(c1)CN)CCC(C2)(C)C
• Canonical SMILES: NCc1cc2c(s1)CCC(C2)(C)C
• InChI: InChI=1S/C11H17NS/c1-11(2)4-3-10-8(6-11)5-9(7-12)13-10/h5H,3-4,6-7,12H2,1-2H3
• InChIKey: QFTHGGBSIUUZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
• IUPAC传统名: (5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine
• 别名: (5,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

登记号

• MDL号: MFCD22056515
• PubChem SID: 180672173
• PubChem CID: 72110931

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.2471182
• LogD (pH = 7.4): 1.4608226
• Log P: 3.1836555
• 摩尔折射率: 57.8653 cm^3
• 极化性: 22.502089 Å^3
• 极化表面积: 26.02 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

• 疏水性(logP): 3.35

产品相关信息

• 纯度: 95%