3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C14H18FNO3S — CID 171957980

IUPAC3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1ccc(F)c(C2(O)CC3CCCC(C2)S3(=O)=O)n1
InChIInChI=1S/C14H18FNO3S/c1-9-5-6-12(15)13(16-9)14(17)7-10-3-2-4-11(8-14)20(10,18)19/h5-6,10-11,17H,2-4,7-8H2,1H3
InChIKeyABPIBOXSROZTKT-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.85
Rot. Bonds1

About 3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171957980) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171957980
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1ccc(F)c(C2(O)CC3CCCC(C2)S3(=O)=O)n1
InChIInChI=1S/C14H18FNO3S/c1-9-5-6-12(15)13(16-9)14(17)7-10-3-2-4-11(8-14)20(10,18)19/h5-6,10-11,17H,2-4,7-8H2,1H3
InChIKeyABPIBOXSROZTKT-UHFFFAOYSA-N
XLogP1.85
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171957980) is 3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is Cc1ccc(F)c(C2(O)CC3CCCC(C2)S3(=O)=O)n1.
What is the InChIKey of 3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is ABPIBOXSROZTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-9-5-6-12(15)13(16-9)14(17)7-10-3-2-4-11(8-14)20(10,18)19/h5-6,10-11,17H,2-4,7-8H2,1H3.
What are the key properties of 3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 299.37 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-6-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171957980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).