tert-butyl N-(5-methylthiophen-3-yl)carbamate

• ChemBase编号: 286439
• 分子式: C10H15NO2S
• 平均质量: 213.2966
• 单一同位素质量: 213.08234973
• SMILES: C(=O)(Nc1cc(sc1)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1csc(c1)C
• InChI: InChI=1S/C10H15NO2S/c1-7-5-8(6-14-7)11-9(12)13-10(2,3)4/h5-6H,1-4H3,(H,11,12)
• InChIKey: VIPISFZPXVBJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(5-methylthiophen-3-yl)carbamate
• IUPAC传统名: tert-butyl N-(5-methylthiophen-3-yl)carbamate
• 别名: tert-butyl N-(5-methylthiophen-3-yl)carbamate; tert-Butyl (5-methylthiophen-3-yl)carbamate

登记号

• CAS号: 1251734-12-9
• MDL号: MFCD22392275
• PubChem SID: 180671970
• PubChem CID: 71607466

理论计算性质

• Acid pKa: 12.504282
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3105097
• LogD (pH = 7.4): 3.3105066
• Log P: 3.3105097
• 摩尔折射率: 58.5123 cm^3
• 极化性: 21.86427 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.143

产品相关信息

• 纯度: 95%; 95+%