CAS 43076-59-1|4-chloro-1-(thiophen-2-yl)butan-1-one|4-chloro-1-(thiophen-2-yl)butan-1-one|4-CHLOROBUTYROTHIENONE|4-chloro-1-(thiophen-2-yl)butan-1-one|4-Chloro-1-(2-thienyl)-1-butanone|4-氯-1-(2-噻...

General Information

Structure

Molecular Formula

C₈H₉ClOS

Molecular Mass

188.67446

Exact Mass

188.00626359

Charge

InChI

InChI=1S/C8H9ClOS/c9-5-1-3-7(10)8-4-2-6-11-8/h2,4,6H,1,3,5H2

InChIKey

NPFQPHILVMHTKP-UHFFFAOYSA-N

Canonic Smiles

ClCCCC(=O)c1cccs1

Isomeric Smiles

ClCCCC(=O)c1cccs1

Calculated Properties

JChem

Acid pKa

14.900048

H Acceptors

H Donor

LogD (pH = 5.5)

2.5067925

LogD (pH = 7.4)

2.5067925

Log P

2.5067925

Molar Refractivity

47.5583

Polarizability

18.275398

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

4-chloro-1-(thiophen-2-yl)butan-1-one

IUPAC name

4-chloro-1-(thiophen-2-yl)butan-1-one

Synonyms

4-CHLOROBUTYROTHIENONE4-chloro-1-(thiophen-2-yl)butan-1-one4-Chloro-1-(2-thienyl)-1-butanone4-氯-1-(2-噻吩基)丁酮4-Chloro-2′-butyrothienone4-氯-2′-丁酰噻吩酮4-氯-2'-丁噻吩酮4-Chloro-2'-butyrothienone3-Chloropropyl 2-thienyl ketone

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

MDL Number