4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid|4-(5-Ethyl-thiophen-2-yl)-4-oxo-butyric acid|4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid|4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid|4-(5-ethylthiophen-2-...

基本信息

化学结构

分子式

C₁₀H₁₂O₃S

分子量

212.26548

精确质量

212.05071524

电荷

InChI

InChI=1S/C10H12O3S/c1-2-7-3-5-9(14-7)8(11)4-6-10(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)

InChIKey

CQZPZVGEZHGESA-UHFFFAOYSA-N

Canonic Smiles

CCc1ccc(s1)C(=O)CCC(=O)O

Isomeric Smiles

c1(sc(cc1)CC)C(=O)CCC(=O)O

计算属性

JChem

LogD (pH = 7.4)

-0.44

LogD (pH = 5.5)

1.33

Log P

2.36

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

4.52

极化表面积

54.37

极化性

22.15

摩尔折射率

53.82

LOG S

-2.34

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid

别名

4-(5-Ethyl-thiophen-2-yl)-4-oxo-butyric acid4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid4-(5-ethylthiophen-2-yl)-4-oxobutyric acid4-oxo-4-(5-ethylthien-2-yl)butanoic acid4-oxo-4-(5-ethylthien-2-yl)butyric acid3-(5-ethyl-2-thenoyl)propionic acid3-(5-ethyl-2-thenoyl)propanoic acid4-(5-ethyl-2-thienyl)-4-oxobutyric acid

IUPAC传统名

4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid

名称和标识

数据登录号

PubChem SID

PubChem CID

MDL号

CHEBI ID