9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C17H19NO2S — CID 171956202

IUPAC9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1ccc3ccccc3n1)C2
InChIInChI=1S/C17H19NO2S/c19-17(10-13-5-3-6-14(11-17)21(13)20)16-9-8-12-4-1-2-7-15(12)18-16/h1-2,4,7-9,13-14,19H,3,5-6,10-11H2
InChIKeyUBKKFIQXHWROSE-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.89
Rot. Bonds1

About 9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol

9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171956202) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171956202
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1ccc3ccccc3n1)C2
InChIInChI=1S/C17H19NO2S/c19-17(10-13-5-3-6-14(11-17)21(13)20)16-9-8-12-4-1-2-7-15(12)18-16/h1-2,4,7-9,13-14,19H,3,5-6,10-11H2
InChIKeyUBKKFIQXHWROSE-UHFFFAOYSA-N
XLogP2.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171956202) is 9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(c1ccc3ccccc3n1)C2.
What is the InChIKey of 9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is UBKKFIQXHWROSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-17(10-13-5-3-6-14(11-17)21(13)20)16-9-8-12-4-1-2-7-15(12)18-16/h1-2,4,7-9,13-14,19H,3,5-6,10-11H2.
What are the key properties of 9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 301.41 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-3-quinolin-2-yl-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171956202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).