2-chloroethyl N-(3-cyano-4-methylthiophen-2-yl)carbamate

• ChemBase编号: 82201
• 分子式: C9H9ClN2O2S
• 平均质量: 244.69796
• 单一同位素质量: 244.00732622
• SMILES: N(c1c(c(cs1)C)C#N)C(=O)OCCCl
• Canonical SMILES: Cc1csc(c1C#N)NC(=O)OCCCl
• InChI: InChI=1S/C9H9ClN2O2S/c1-6-5-15-8(7(6)4-11)12-9(13)14-3-2-10/h5H,2-3H2,1H3,(H,12,13)
• InChIKey: OJSORDWIVAWRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloroethyl N-(3-cyano-4-methylthiophen-2-yl)carbamate
• IUPAC传统名: 2-chloroethyl N-(3-cyano-4-methylthiophen-2-yl)carbamate
• 别名: 2-chloroethyl N-(3-cyano-4-methyl-2-thienyl)carbamate

登记号

• MDL号: MFCD01566409
• PubChem SID: 162069320
• PubChem CID: 2778224

理论计算性质

• Acid pKa: 11.198688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8106918
• LogD (pH = 7.4): 2.810627
• Log P: 2.8106925
• 摩尔折射率: 58.9164 cm^3
• 极化性: 21.981533 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true