3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C14H19NO2S — CID 171964587

IUPAC3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1cncc(C2(O)CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C14H19NO2S/c1-10-5-11(9-15-8-10)14(16)6-12-3-2-4-13(7-14)18(12)17/h5,8-9,12-13,16H,2-4,6-7H2,1H3
InChIKeyYXLGVVGMSIQFOS-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.04
Rot. Bonds1

About 3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171964587) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171964587
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1cncc(C2(O)CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C14H19NO2S/c1-10-5-11(9-15-8-10)14(16)6-12-3-2-4-13(7-14)18(12)17/h5,8-9,12-13,16H,2-4,6-7H2,1H3
InChIKeyYXLGVVGMSIQFOS-UHFFFAOYSA-N
XLogP2.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171964587) is 3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is Cc1cncc(C2(O)CC3CCCC(C2)S3=O)c1.
What is the InChIKey of 3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is YXLGVVGMSIQFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10-5-11(9-15-8-10)14(16)6-12-3-2-4-13(7-14)18(12)17/h5,8-9,12-13,16H,2-4,6-7H2,1H3.
What are the key properties of 3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 265.38 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171964587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).