Molecule

ID:109587

General Information

Structure

MolImage

Molecular Formula

C₆H₁₂O₂S

Molecular Mass

148.22328

Exact Mass

148.05580062

Charge

0

InChI

InChI=1S/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3

InChIKey

SKGVGRLWZVRZDC-UHFFFAOYSA-N

Canonic Smiles

CCCCOC(=O)CS

Isomeric Smiles

CCCCOC(=O)CS

Calculated Properties

JChem

Acid pKa

9.32802

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.4729528

LogD (pH = 7.4)

1.4682856

Log P

1.4730128

Molar Refractivity

39.1156

Polarizability

15.616599

Polar Surface Area

26.3

Rotatable Bonds

5

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity