Molecule

ID:107013

General Information

Structure

MolImage

Molecular Formula

C₁₀H₂₀O₂S

Molecular Mass

204.3296

Exact Mass

204.11840088

Charge

0

InChI

InChI=1S/C10H20O2S/c1-9(2)6-4-3-5-7-12-10(11)8-13/h9,13H,3-8H2,1-2H3

InChIKey

RZBBHEJLECUBJT-UHFFFAOYSA-N

Canonic Smiles

SCC(=O)OCCCCCC(C)C

Isomeric Smiles

CC(C)CCCCCOC(=O)CS

Calculated Properties

JChem

Acid pKa

9.32802

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

3.093678

LogD (pH = 7.4)

3.0890107

Log P

3.0937378

Molar Refractivity

57.4672

Polarizability

22.970575

Polar Surface Area

26.3

Rotatable Bonds

8

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