9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C14H19NO2S — CID 171959412

IUPAC9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(Cc1cccnc1)C2
InChIInChI=1S/C14H19NO2S/c16-14(7-11-3-2-6-15-10-11)8-12-4-1-5-13(9-14)18(12)17/h2-3,6,10,12-13,16H,1,4-5,7-9H2
InChIKeyVPDBDKDTQIZTEJ-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.82
Rot. Bonds2

About 9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol

9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171959412) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171959412
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(Cc1cccnc1)C2
InChIInChI=1S/C14H19NO2S/c16-14(7-11-3-2-6-15-10-11)8-12-4-1-5-13(9-14)18(12)17/h2-3,6,10,12-13,16H,1,4-5,7-9H2
InChIKeyVPDBDKDTQIZTEJ-UHFFFAOYSA-N
XLogP1.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171959402
3-(naphthalen-2-ylmethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963152
2,6-dimethyl-4-(pyridin-3-ylmethyl)oxan-4-ol
CID 104735822
3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959076
8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171959652
8-(pyridin-3-ylmethyl)spiro[4.5]decan-8-ol
CID 114819218
2-phenyl-1-(pyridin-3-ylmethyl)cyclohexan-1-ol
CID 104735628
2-tert-butyl-1-(pyridin-3-ylmethyl)cyclohexan-1-ol
CID 104735626
1,3,3-trimethyl-2-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 113446853
3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171964587
1-benzyl-3-(pyridin-3-ylmethyl)piperidin-3-ol
CID 104735832
3-methyl-1-(pyridin-3-ylmethyl)cyclohexan-1-amine
CID 104735858

Frequently Asked Questions

What is the IUPAC name of 9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171959412) is 9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(Cc1cccnc1)C2.
What is the InChIKey of 9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is VPDBDKDTQIZTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-14(7-11-3-2-6-15-10-11)8-12-4-1-5-13(9-14)18(12)17/h2-3,6,10,12-13,16H,1,4-5,7-9H2.
What are the key properties of 9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 265.38 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171959412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).