Molecule

ID:2564

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆S
Molecular Mass
168.29904
Exact Mass
168.09727151
Charge
0
InChI
InChI=1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
InChIKey
AAADKYXUTOBAGS-XCBNKYQSSA-N
Canonic Smiles
S=C1C[C@@H]2C([C@@]1(C)CC2)(C)C
Isomeric Smiles
[C@]12(C(=S)C[C@@H](CC1)C2(C)C)C
Calculated Properties
JChem
Acid pKa
19.874855
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.4428551
LogD (pH = 7.4)
3.4428551
Log P
3.4428551
Molar Refractivity
52.4829
Polarizability
21.176535
Polar Surface Area
0.0
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.78
LOG S
-4.3
Solubility (Water)
8.47e-03 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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