Molecule

ID:116469

General Information

Structure

MolImage

Molecular Formula

C₆H₁₀O₃S

Molecular Mass

162.2068

Exact Mass

162.03506518

Charge

0

InChI

InChI=1S/C6H10O3S/c1-3-4-5-6-9-10(2,7)8/h1H,4-6H2,2H3

InChIKey

ZKCDAGCMMFDKFX-UHFFFAOYSA-N

Canonic Smiles

C#CCCCOS(=O)(=O)C

Isomeric Smiles

S(=O)(=O)(OCCCC#C)C

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.37890008

LogD (pH = 7.4)

0.37890008

Log P

0.37890008

Molar Refractivity

37.95

Polarizability

15.617162

Polar Surface Area

43.37

Rotatable Bonds

4

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity