HCID11718034

4-(3-Thioxo-3H-1,2-dithiol-5-yl)phenyl 2-acetoxybenzoate

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-acetyloxybenzoate

C18H12O4S3388.5 g/mol

查看相关反应子结构检索查找相似结构

IDENTITY

结构与身份

标准SMILES: CC(=O)Oc1ccccc1C(=O)Oc1ccc(-c2cc(=S)ss2)cc1
InChIKey: XEBPXKSWLFKJPA-UHFFFAOYSA-N
分子式: C18H12O4S3
平均分子量: 388.5 g/mol
单同位素质量: 387.98977238

COMPUTED

结构计算性质

已同步

XLogP: 3.8
极性表面积: 135 Å²
氢键供体: 0
氢键受体: 7
可旋转键: 6
重原子: 25
形式电荷: 0
复杂度: 567

ALIASES

名称与别名

共 7 条

4-(3-Thioxo-3H-1,2-dithiol-5-yl)phenyl 2-acetoxybenzoate894430-68-3SCHEMBL2884335XEBPXKSWLFKJPA-UHFFFAOYSA-NH423124-(5-thioxo-5H-1,2-dithiol-3-yl)phenyl 2-acetoxybenzoate2-acetoxy-benzoic acid 4-(thioxo-5H-[1,2]dithiol-3-yl)-phenyl ester

REACTIONS

参与反应

3 条

uspto-grants-2010_06 · 10.6084/m9.figshare.5104873.v1 · US07741359B2

查看

uspto-grants-2013_09 · 10.6084/m9.figshare.5104873.v1 · US08541398B2

查看

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

查看