Molecule

ID:2252

General Information
Structure
Molecular Formula
C₅H₁₁NS₂
Molecular Mass
149.27754
Exact Mass
149.03329136
Charge
0
InChI
InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKey
LMBWSYZSUOEYSN-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=S)S)CC
Isomeric Smiles
CCN(CC)C(=S)S
Calculated Properties
JChem
LogD (pH = 7.4)
0.86
LogD (pH = 5.5)
0.87
Log P
2.01
Rotatable Bonds
2
H Donor
1
H Acceptors
0
Lipinski's Rule of Five
true
Acid pKa
2.00
Polar Surface Area
3.24
Polarizability
16.15
Molar Refractivity
45.02
LOG S
-2.11
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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