Molecule

ID:89153

General Information

Structure

Molecular Formula

C₁₀H₁₄O₂S

Molecular Mass

198.28196

Exact Mass

198.07145069

Charge

0

InChI

InChI=1S/C10H14O2S/c1-3-11-8-5-6-9(12-4-2)10(13)7-8/h5-7,13H,3-4H2,1-2H3

InChIKey

JUAWFBZRMQIAID-UHFFFAOYSA-N

Canonic Smiles

CCOc1ccc(c(c1)S)OCC

Isomeric Smiles

Sc1c(ccc(c1)OCC)OCC

Calculated Properties

JChem

Acid pKa

6.005846

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.3518412

LogD (pH = 7.4)

1.3386759

Log P

2.4647264

Molar Refractivity

56.4914

Polarizability

22.090275

Polar Surface Area

18.46

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