CAS 4653-08-1|4-oxo-4-(thiophen-2-yl)butanoic acid|4-oxo-4-(thiophen-2-yl)butanoic acid|4-Oxo-4-thiophen-2-yl-butyric acid|4-oxo-4-(2-thienyl)butanoic acid|4-oxo-4-(thiophen-2-yl)butanoic acid|4-羰...

General Information

Structure

Molecular Formula

C₈H₈O₃S

Molecular Mass

184.21232

Exact Mass

184.01941512

Charge

InChI

InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)

InChIKey

ULJMYWHLMLRYSO-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCC(=O)c1cccs1

Isomeric Smiles

c1cc(sc1)C(=O)CCC(=O)O

Calculated Properties

JChem

LogD (pH = 7.4)

-1.80

LogD (pH = 5.5)

-0.10

Log P

1.27

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

4.15

Polar Surface Area

54.37

Polarizability

17.88

Molar Refractivity

44.24

LOG S

-1.53

Data Source

Names and Identifiers

IUPAC Traditional name

4-oxo-4-(thiophen-2-yl)butanoic acid

IUPAC name

4-oxo-4-(thiophen-2-yl)butanoic acid

Synonyms

4-Oxo-4-thiophen-2-yl-butyric acid4-oxo-4-(2-thienyl)butanoic acid4-oxo-4-(thiophen-2-yl)butanoic acid4-羰基-4-(2-噻吩基)丁酸3-(2-Thenoyl)propionic acid4-Oxo-4-(2-thienyl)butyric acid4-氧-4-(2-噻吩)丁酸4-(2-thiophenyl)-4-oxobutanoic acid4-oxo-4-(2-thienyl)butyric acid3-(2-thenoyl)propanoic acid4-(thien-2-yl)-4-oxobutyric acid4-oxo-4-(2-thiophenyl)butanoic acid4-(thien-2-yl)-4-oxobutanoic acid4-oxo-4-(thien-2-yl)butyric acid3-(2-Thenoyl)propionic acid4-oxo-4-(thien-2-yl)butanoic acid

Names and Identifiers

Registration numbers

PubChem SID

16097589524880729135668309

PubChem CID

MDL Number

EC Number

Beilstein Number