CAS 955043-57-9|1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde|1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde|3,5-Dimethyl-1-(1,1-dioxotetrahydrot...

General Information

Structure

Molecular Formula

C₁₀H₁₄N₂O₃S

Molecular Mass

242.29476

Exact Mass

242.07251332

Charge

InChI

InChI=1S/C10H14N2O3S/c1-7-10(5-13)8(2)12(11-7)9-3-4-16(14,15)6-9/h5,9H,3-4,6H2,1-2H3

InChIKey

DSQPOUMYQKHAFR-UHFFFAOYSA-N

Canonic Smiles

O=Cc1c(C)nn(c1C)C1CCS(=O)(=O)C1

Isomeric Smiles

n1c(C)c(c(n1C1CS(=O)(=O)CC1)C)C=O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7759904

LogD (pH = 7.4)

-0.7753844

Log P

-0.7753767

Molar Refractivity

71.8376

Polarizability

23.458813

Polar Surface Area

69.03

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3,5-Dimethyl-1-(1,1-dioxotetrahydrothiophen-3-yl)-1H-pyrazole-4-carboxaldehyde1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde1-(1,1-dioxidotetrahydrothien-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

IUPAC name

1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde 1-(1,1-dioxo-1λ⁶-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

IUPAC Traditional name

1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde 1-(1,1-dioxo-1λ⁶-thiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Physical Property

Melting Point

122 - 124°C

Hydrophobicity(logP)

-0.793

Product Information

Purity

95%

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• MDL Number

• CAS Number

• PubChem SID

• PubChem CID

Properties

• Safety Information

• Physical Property

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:77432