Molecule

ID:90641

General Information
Structure
Molecular Formula
C₈H₉ClO₂S₂
Molecular Mass
236.73886
Exact Mass
235.97324921
Charge
0
InChI
InChI=1S/C8H9ClO2S2/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2
InChIKey
UUBSHLWNADKCBU-UHFFFAOYSA-N
Canonic Smiles
ClS(=O)(=O)c1cc2c(s1)CCCC2
Isomeric Smiles
s1c2c(cc1S(=O)(=O)Cl)CCCC2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4506805
LogD (pH = 7.4)
3.4506805
Log P
3.4506805
Molar Refractivity
53.9382
Polarizability
21.631474
Polar Surface Area
34.14
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
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