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

C14H16F3NO3S — CID 171954454

IUPAC9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(c1cccc(C(F)(F)F)n1)C2
InChIInChI=1S/C14H16F3NO3S/c15-14(16,17)12-6-2-5-11(18-12)13(19)7-9-3-1-4-10(8-13)22(9,20)21/h2,5-6,9-10,19H,1,3-4,7-8H2
InChIKeyXJUINLNNSQNVAZ-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.42
Rot. Bonds1

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

9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171954454) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171954454
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(c1cccc(C(F)(F)F)n1)C2
InChIInChI=1S/C14H16F3NO3S/c15-14(16,17)12-6-2-5-11(18-12)13(19)7-9-3-1-4-10(8-13)22(9,20)21/h2,5-6,9-10,19H,1,3-4,7-8H2
InChIKeyXJUINLNNSQNVAZ-UHFFFAOYSA-N
XLogP2.42
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171954454) is 9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol is O=S1(=O)C2CCCC1CC(O)(c1cccc(C(F)(F)F)n1)C2.
What is the InChIKey of 9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is XJUINLNNSQNVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c15-14(16,17)12-6-2-5-11(18-12)13(19)7-9-3-1-4-10(8-13)22(9,20)21/h2,5-6,9-10,19H,1,3-4,7-8H2.
What are the key properties of 9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 335.35 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-3-[6-(trifluoromethyl)-2-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171954454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).