Molecule

ID:2606

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀OS₂
Molecular Mass
162.273
Exact Mass
162.01730694
Charge
0
InChI
InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1
InChIKey
HSVQDVSVQIMRSS-CDAZIORVSA-N
Canonic Smiles
C=CC[S@@](=O)C/C=C/S
Isomeric Smiles
S/C=C/C[S@](=O)CC=C
Calculated Properties
JChem
Acid pKa
8.355955
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.2048482
LogD (pH = 7.4)
0.16326728
Log P
0.20540935
Molar Refractivity
47.1933
Polarizability
17.97858
Polar Surface Area
17.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.02
LOG S
-1.49
Solubility (Water)
5.26e+00 g/l
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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