Molecule

ID:127615

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈S
Molecular Mass
170.31492
Exact Mass
170.11292158
Charge
0
InChI
InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1
InChIKey
ZQPCOAKGRYBBMR-VIFPVBQESA-N
Canonic Smiles
CC1=CC[C@@H](CC1)C(S)(C)C
Isomeric Smiles
SC(C)(C)[C@@H]1CCC(=CC1)C
Calculated Properties
JChem
Acid pKa
9.959337
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.218097
LogD (pH = 7.4)
3.2170007
Log P
3.218111
Molar Refractivity
54.5889
Polarizability
21.275719
Polar Surface Area
0.0
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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