Molecule

ID:125660

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄OS₃
Molecular Mass
234.40186
Exact Mass
234.02067807
Charge
0
InChI
InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2
InChIKey
IXELFRRANAOWSF-UHFFFAOYSA-N
Canonic Smiles
C=CCSS/C=C/CS(=O)CC=C
Isomeric Smiles
O=S(C/C=C/SSCC=C)CC=C
Calculated Properties
JChem
Acid pKa
16.013182
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.6583815
LogD (pH = 7.4)
1.6583815
Log P
1.6583815
Molar Refractivity
69.0037
Polarizability
26.371637
Polar Surface Area
17.07
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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