CAS 583-92-6|methylthiobutyric acid|4-(methylsulfanyl)-2-oxobutanoic acid|4-(Methylsulfanyl)-2-Oxobutanoic Acid|4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID|4-methylthio-2-oxobutanoic acid|2-keto-4-methylt...

基本信息

化学结构

分子式

C₅H₈O₃S

分子量

148.18022

精确质量

148.01941512

电荷

InChI

InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

InChIKey

SXFSQZDSUWACKX-UHFFFAOYSA-N

Canonic Smiles

CSCCC(=O)C(=O)O

Isomeric Smiles

CSCCC(=O)C(=O)O

计算属性

JChem

LogD (pH = 7.4)

-2.30

LogD (pH = 5.5)

-1.06

Log P

1.12

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

3.30

极化表面积

54.37

极化性

14.26

摩尔折射率

35.07

LOG S

-0.66

数据来源

学术数据

473

数据来源

名称和标识

IUPAC传统名

methylthiobutyric acid 2-oxo-4-thiomethylbutyric acid

IUPAC标准名

4-(methylsulfanyl)-2-oxobutanoic acid

别名

4-(Methylsulfanyl)-2-Oxobutanoic Acid4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID4-methylthio-2-oxobutanoic acid2-keto-4-methylthiobutyric acid4-Methylthio-2-oxobutanoic acid4-methylthio-2-oxobutanoic acidalpha-oxo-gamma-methylthiobutyric acid2-Oxo-4-methylthiobutanoate2-oxomethionine2-Keto-4-methylthiobutyric acid4-Methylthio-2-oxobutanoate

名称和标识

数据登录号

PubChem CID

473

PubChem SID

4650797916096544414717805