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...

General Information

Structure

Molecular Formula

C₅H₈O₃S

Molecular Mass

148.18022

Exact Mass

148.01941512

Charge

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

Calculated Properties

JChem

LogD (pH = 7.4)

-2.30

LogD (pH = 5.5)

-1.06

Log P

1.12

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

3.30

Polar Surface Area

54.37

Polarizability

14.26

Molar Refractivity

35.07

LOG S

-0.66

Data Source

Academic Data

473

Data Source

Names and Identifiers

IUPAC Traditional name

methylthiobutyric acid 2-oxo-4-thiomethylbutyric acid

Synonyms

4-(Methylsulfanyl)-2-Oxobutanoic Acidalpha-oxo-gamma-methylthiobutyric acid4-methylthio-2-oxobutanoic acid2-oxomethionine4-Methylthio-2-oxobutanoate4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID2-Oxo-4-methylthiobutanoate2-Keto-4-methylthiobutyric acid2-keto-4-methylthiobutyric acid4-Methylthio-2-oxobutanoic acid4-methylthio-2-oxobutanoic acid

IUPAC name

4-(methylsulfanyl)-2-oxobutanoic acid

Names and Identifiers

Registration numbers

PubChem CID

473

PubChem SID

4650797916096544414717805