3-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-1λ<sup>6</sup>-thiolane-1,1-dione|6-chloro-2-(1,1-dioxidotetrahydrothiophen-3-yl)pyridazin-3(2H)-one|3-(3-chloro-6-oxopyridazin-1-yl)-1λ<sup>6</sup>-th...

General Information

Structure

Molecular Formula

C₈H₉ClN₂O₃S

Molecular Mass

248.68666

Exact Mass

248.00224084

Charge

InChI

InChI=1S/C8H9ClN2O3S/c9-7-1-2-8(12)11(10-7)6-3-4-15(13,14)5-6/h1-2,6H,3-5H2

InChIKey

WHPXIXQVTVULOB-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(=O)n(n1)C1CCS(=O)(=O)C1

Isomeric Smiles

S1(=O)(=O)CC(n2nc(ccc2=O)Cl)CC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-0.85726714

LogD (pH = 7.4)

-0.85726714

Log P

-0.85726714

Molar Refractivity

56.1925

Polarizability

21.926105

Polar Surface Area

66.81

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-1λ⁶-thiolane-1,1-dione

Synonyms

6-chloro-2-(1,1-dioxidotetrahydrothiophen-3-yl)pyridazin-3(2H)-one

IUPAC Traditional name

3-(3-chloro-6-oxopyridazin-1-yl)-1λ⁶-thiolane-1,1-dione

Names and Identifiers

Registration numbers

PubChem SID

162218578

PubChem CID

49651996

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:124225