Molecule

ID:4298

General Information
Structure
Molecular Formula
C₆H₁₀O₂S₂
Molecular Mass
178.2724
Exact Mass
178.01222156
Charge
0
InChI
InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2
InChIKey
LHLHVBHXBHTTIV-UHFFFAOYSA-N
Canonic Smiles
SCCC(=O)SCCC=O
Isomeric Smiles
SCCC(=O)SCCC=O
Calculated Properties
JChem
Acid pKa
10.126514
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8009042
LogD (pH = 7.4)
0.80015796
Log P
0.80091375
Molar Refractivity
46.0465
Polarizability
18.107311
Polar Surface Area
34.14
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.64
LOG S
-2.14
Solubility (Water)
1.29e+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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