Molecule

ID:110879

General Information

Structure

MolImage

Molecular Formula

C₅H₉NOS₂

Molecular Mass

163.26106

Exact Mass

163.01255591

Charge

0

InChI

InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)

InChIKey

NRMQMTQTYONMFY-UHFFFAOYSA-N

Canonic Smiles

SC(=S)N1CCOCC1

Isomeric Smiles

SC(=S)N1CCOCC1

Calculated Properties

JChem

Acid pKa

1.9902066

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

-0.06590958

LogD (pH = 7.4)

-0.067615785

Log P

1.0753443

Molar Refractivity

44.593

Polarizability

17.562197

Polar Surface Area

12.47

Rotatable Bonds

0

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