HCID12769074

2-[(Acetylthio)methyl]-4-methylpentanoyl chloride

S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate

C9H15ClO2S222.73 g/molCAS 76789-50-9

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IDENTITY

结构与身份

标准SMILES: CC(=O)SCC(CC(C)C)C(=O)Cl
InChIKey: LDGPJUMFNAUOPX-UHFFFAOYSA-N
分子式: C9H15ClO2S
平均分子量: 222.73 g/mol
单同位素质量: 222.0481286

COMPUTED

结构计算性质

已同步

XLogP: 2.9
极性表面积: 59.4 Å²
氢键供体: 0
氢键受体: 3
可旋转键: 6
重原子: 13
形式电荷: 0
复杂度: 192

ALIASES

名称与别名

共 7 条

76789-50-92-[(Acetylthio)methyl]-4-methylpentanoyl chlorideSCHEMBL9068636DTXSID20509404LDGPJUMFNAUOPX-UHFFFAOYSA-N2-Acetylthiomethyl-4-methylpentanoyl chlorideS-[2-(Chlorocarbonyl)-4-methylpentyl] ethanethioate

REACTIONS

相关反应

5 条

uspto-grants-1980_11 · 10.6084/m9.figshare.5104873.v1 · US04235885

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uspto-grants-1981_10 · 10.6084/m9.figshare.5104873.v1 · US04297275

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uspto-grants-1996_03 · 10.6084/m9.figshare.5104873.v1 · US05496805

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uspto-grants-1996_03 · 10.6084/m9.figshare.5104873.v1 · US05496805

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Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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