Molecule
ID:124506
General Information
Molecular Formula
C₈H₁₂O₂S
Molecular Mass
172.24468
Exact Mass
172.05580062
Charge
0
InChI
InChI=1S/C8H12O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-2,7-8H,3-6H2
InChIKey
NTHADLFTOIMHGB-UHFFFAOYSA-N
Canonic Smiles
O=S1(=O)CCC2C1CC=CC2
Isomeric Smiles
S1(=O)(=O)C2C(CC1)CC=CC2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.48438472
LogD (pH = 7.4)
0.48438472
Log P
0.48438472
Molar Refractivity
45.1548
Polarizability
17.952278
Polar Surface Area
34.14
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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