Molecule

ID:64059

General Information

Structure

MolImage

Molecular Formula

C₄H₆O₂S

Molecular Mass

118.15424

Exact Mass

118.00885043

Charge

0

InChI

InChI=1S/C4H6O2S/c5-4(6)3-1-7-2-3/h3H,1-2H2,(H,5,6)

InChIKey

BDIPXAVHQNFRNU-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1CSC1

Isomeric Smiles

S1CC(C1)C(=O)O

Calculated Properties

JChem

Acid pKa

4.2553205

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.75466454

LogD (pH = 7.4)

-2.4832523

Log P

0.5118118

Molar Refractivity

27.862

Polarizability

11.008164

Polar Surface Area

37.3

Rotatable Bonds

1

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