3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C14H18FNO3S — CID 171958030

IUPAC3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1cc(F)cnc1C1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C14H18FNO3S/c1-9-5-10(15)8-16-13(9)14(17)6-11-3-2-4-12(7-14)20(11,18)19/h5,8,11-12,17H,2-4,6-7H2,1H3
InChIKeyKEAIFSKYRIBUIK-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.85
Rot. Bonds1

About 3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171958030) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171958030
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1cc(F)cnc1C1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C14H18FNO3S/c1-9-5-10(15)8-16-13(9)14(17)6-11-3-2-4-12(7-14)20(11,18)19/h5,8,11-12,17H,2-4,6-7H2,1H3
InChIKeyKEAIFSKYRIBUIK-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

Analyze 3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol with MolForge

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Related Compounds

3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171962349
3-(4-fluoro-3-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171959317
3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171957711
9,9-dioxo-3-(2,3,5,6-tetrafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171955368
3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171955148
9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171963923
3-(3-fluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171959029
3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961675
3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961231
3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171954925
3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171962161
8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171962498

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171958030) is 3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is Cc1cc(F)cnc1C1(O)CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is KEAIFSKYRIBUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-9-5-10(15)8-16-13(9)14(17)6-11-3-2-4-12(7-14)20(11,18)19/h5,8,11-12,17H,2-4,6-7H2,1H3.
What are the key properties of 3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(5-fluoro-3-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-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171958030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).