8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol

C14H16F3NO4S — CID 171956585

IUPAC8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1ccc(OCC(F)(F)F)nc1)C2
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)8-22-12-4-1-9(7-18-12)13(19)5-10-2-3-11(6-13)23(10,20)21/h1,4,7,10-11,19H,2-3,5-6,8H2
InChIKeyUBLJWNDGNZSAKO-UHFFFAOYSA-N
MW351.35 g/mol
LogP1.95
Rot. Bonds3

About 8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol

8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171956585) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is 8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171956585
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1ccc(OCC(F)(F)F)nc1)C2
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)8-22-12-4-1-9(7-18-12)13(19)5-10-2-3-11(6-13)23(10,20)21/h1,4,7,10-11,19H,2-3,5-6,8H2
InChIKeyUBLJWNDGNZSAKO-UHFFFAOYSA-N
XLogP1.95
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171956585) is 8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(c1ccc(OCC(F)(F)F)nc1)C2.
What is the InChIKey of 8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is UBLJWNDGNZSAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c15-14(16,17)8-22-12-4-1-9(7-18-12)13(19)5-10-2-3-11(6-13)23(10,20)21/h1,4,7,10-11,19H,2-3,5-6,8H2.
What are the key properties of 8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol?
8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 351.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171956585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).