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

C14H16F3NO2S — CID 171954453

IUPAC9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1cccc(C(F)(F)F)n1)C2
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)12-6-2-5-11(18-12)13(19)7-9-3-1-4-10(8-13)21(9)20/h2,5-6,9-10,19H,1,3-4,7-8H2
InChIKeyRSJBMJZAGUUVBC-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.75
Rot. Bonds1

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

9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171954453) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171954453
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1cccc(C(F)(F)F)n1)C2
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)12-6-2-5-11(18-12)13(19)7-9-3-1-4-10(8-13)21(9)20/h2,5-6,9-10,19H,1,3-4,7-8H2
InChIKeyRSJBMJZAGUUVBC-UHFFFAOYSA-N
XLogP2.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171954453) is 9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(c1cccc(C(F)(F)F)n1)C2.
What is the InChIKey of 9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is RSJBMJZAGUUVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c15-14(16,17)12-6-2-5-11(18-12)13(19)7-9-3-1-4-10(8-13)21(9)20/h2,5-6,9-10,19H,1,3-4,7-8H2.
What are the key properties of 9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 319.35 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171954453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).