Molecule

ID:77292

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NS₂
Molecular Mass
161.28824
Exact Mass
161.03329136
Charge
0
InChI
InChI=1S/C6H11NS2/c1-4(2)5-3-9-6(8)7-5/h4-5H,3H2,1-2H3,(H,7,8)/t5-/m1/s1
InChIKey
CWIZUGZKLJDJLE-RXMQYKEDSA-N
Canonic Smiles
CC([C@H]1CSC(=S)N1)C
Isomeric Smiles
N1[C@@H](C(C)C)CSC1=S
Calculated Properties
JChem
Acid pKa
7.4438057
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.3256862
LogD (pH = 7.4)
2.0929728
Log P
2.3300378
Molar Refractivity
46.9214
Polarizability
18.727148
Polar Surface Area
12.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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