CAS 36157-40-1|1-(2,5-dichlorothiophen-3-yl)ethanone|3-Acetyl-2,5-dichlorothiophene|1-(2,5-dichlorothiophen-3-yl)ethan-1-one|1-(2,5-Dichlorothien-3-yl)ethan-1-one|3-Acetyl-2,5-dichlorothiophene|2,5-...

General Information

Structure

Molecular Formula

C₆H₄Cl₂OS

Molecular Mass

195.06636

Exact Mass

193.93599111

Charge

InChI

InChI=1S/C6H4Cl2OS/c1-3(9)4-2-5(7)10-6(4)8/h2H,1H3

InChIKey

GYFDNIRENHZKGR-UHFFFAOYSA-N

Canonic Smiles

Clc1sc(c(c1)C(=O)C)Cl

Isomeric Smiles

c1c(c(sc1Cl)Cl)C(=O)C

Calculated Properties

JChem

Acid pKa

15.023085

H Acceptors

H Donor

LogD (pH = 5.5)

2.8514166

LogD (pH = 7.4)

2.8514166

Log P

2.8514166

Molar Refractivity

41.496

Polarizability

16.748104

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

1-(2,5-dichlorothiophen-3-yl)ethanone

Synonyms

3-Acetyl-2,5-dichlorothiophene1-(2,5-Dichlorothien-3-yl)ethan-1-one3-Acetyl-2,5-dichlorothiophene2,5-Dichloro-3-thienyl methyl ketone2,5-二氯-3-乙酰基噻吩3-Acetyl-2,5-dichlorothiophene2,5-二氯-3-噻吩基甲基酮3-乙酰基-2,5-二氯噻吩1-(2,5-Dichlorothiophen-3-yl)ethanone

IUPAC name

1-(2,5-dichlorothiophen-3-yl)ethan-1-one

Names and Identifiers

Registration numbers

MDL Number

EC Number

PubChem SID

CAS Number