2314-40-1 (1,3-二硫醇-2-酮,1,3-Dithiol-2-one)

快速询单

结构式：

1,3-二硫醇-2-酮MOL文件

CAS号：

2314-40-1

中文名称：

1,3-二硫醇-2-酮

英文名称：

1,3-Dithiol-2-one

分子式：

C₃H₂OS₂

分子量：

118.177378177643

1,3-二硫醇-2-酮(2314-40-1)名称与标识符

名称

英文别名：

1,3-Dithiol-2-one;SCHEMBL641489;DTXSID80177709;InChI=1/C3H2OS2/c4-3-5-1-2-6-3/h1-2;2314-40-1;

标识符

InChIKey：

FWLLWHCFLMXGDG-UHFFFAOYSA-N

Inchi：

1S/C3H2OS2/c4-3-5-1-2-6-3/h1-2H

SMILES：

S1C(=O)SC=C1

1,3-二硫醇-2-酮(2314-40-1)物化性质

实验特性

PSA : 17.07
折射率 : 1.698
沸点 : 234.5°Cat760mmHg
闪点 : 112.4°C
密度 : 1.525

计算特性

精确分子量 : 117.95476
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 0
同位素质量 : 117.954706
重原子数量 : 6
复杂度 : 87
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 1.4
拓扑分子极性表面积 : 67.7

1,3-二硫醇-2-酮(2314-40-1)相关文献

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6. Synthesis of 1,3-dithiol-2-ones as proligands related to molybdopterin
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