Molecule

ID:2705

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄O₂S
Molecular Mass
162.24986
Exact Mass
162.07145069
Charge
0
InChI
InChI=1S/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1
InChIKey
GCTDRFXPPSVRRP-ZCFIWIBFSA-N
Canonic Smiles
SC[C@H](C(=O)O)CC(C)C
Isomeric Smiles
C(=O)(O)[C@@H](CS)CC(C)C
Calculated Properties
JChem
Acid pKa
4.909536
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4777058
LogD (pH = 7.4)
-0.2876027
Log P
2.1669312
Molar Refractivity
43.399
Polarizability
17.201256
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.1
LOG S
-1.95
Solubility (Water)
1.80e+00 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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