CAS 17396-35-9|Tetrahydro-4H-thiopyran-4-one 1,1-dioxide|1λ<sup>6</sup>-thiane-1,1,4-trione|1$l^{6}-thiane-1,1,4-trione|1λ<sup>6</sup>-thiane-1,1,4-trione|1$l^{6}-thiane-1,1,4-trione|1,1-Dioxo-tet...

General Information

Structure

Molecular Formula

C₅H₈O₃S

Molecular Mass

148.18022

Exact Mass

148.01941512

Charge

InChI

InChI=1S/C5H8O3S/c6-5-1-3-9(7,8)4-2-5/h1-4H2

InChIKey

XFMQGQAAHOGFQS-UHFFFAOYSA-N

Canonic Smiles

O=C1CCS(=O)(=O)CC1

Isomeric Smiles

S1(=O)(=O)CCC(=O)CC1

Calculated Properties

JChem

Acid pKa

17.968212

H Acceptors

H Donor

LogD (pH = 5.5)

-1.01363

LogD (pH = 7.4)

-1.01363

Log P

-1.01363

Molar Refractivity

32.8424

Polarizability

13.56501

Polar Surface Area

51.21

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Tetrahydro-4H-thiopyran-4-one 1,1-dioxide1,1-Dioxo-tetrahydro-2H-thiopyran-4-one4-Tetrahydrothiopyranone 1,1-dioxide

IUPAC name

1λ⁶-thiane-1,1,4-trione 1$l^{6}-thiane-1,1,4-trione

IUPAC Traditional name

1$l^{6}-thiane-1,1,4-trione 1λ⁶-thiane-1,1,4-trione

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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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

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• CAS Number

• MDL Number

• PubChem CID

• PubChem SID

Properties

• Safety Information

• Physical Property

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:57255