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-...

General Information

Structure

Molecular Formula

C₁₀H₁₂O₃S

Molecular Mass

212.26548

Exact Mass

212.05071524

Charge

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

Calculated Properties

JChem

LogD (pH = 7.4)

-0.44

LogD (pH = 5.5)

1.33

Log P

2.36

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

4.52

Polar Surface Area

54.37

Polarizability

22.15

Molar Refractivity

53.82

LOG S

-2.34

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

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

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem SID

160994704135668314

PubChem CID

6497071

MDL Number

MFCD07790542