3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C14H18FNO2S — CID 171957979

IUPAC3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1ccc(F)c(C2(O)CC3CCCC(C2)S3=O)n1
InChIInChI=1S/C14H18FNO2S/c1-9-5-6-12(15)13(16-9)14(17)7-10-3-2-4-11(8-14)19(10)18/h5-6,10-11,17H,2-4,7-8H2,1H3
InChIKeyMZMDWSJGVVQJTD-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.18
Rot. Bonds1

About 3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171957979) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171957979
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1ccc(F)c(C2(O)CC3CCCC(C2)S3=O)n1
InChIInChI=1S/C14H18FNO2S/c1-9-5-6-12(15)13(16-9)14(17)7-10-3-2-4-11(8-14)19(10)18/h5-6,10-11,17H,2-4,7-8H2,1H3
InChIKeyMZMDWSJGVVQJTD-UHFFFAOYSA-N
XLogP2.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171957979) is 3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is Cc1ccc(F)c(C2(O)CC3CCCC(C2)S3=O)n1.
What is the InChIKey of 3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is MZMDWSJGVVQJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-9-5-6-12(15)13(16-9)14(17)7-10-3-2-4-11(8-14)19(10)18/h5-6,10-11,17H,2-4,7-8H2,1H3.
What are the key properties of 3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 283.37 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-6-methyl-2-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171957979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).