3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C14H16N2O3S — CID 171959886

IUPAC3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1ccc3nonc3c1)C2
InChIInChI=1S/C14H16N2O3S/c17-14(7-10-2-1-3-11(8-14)20(10)18)9-4-5-12-13(6-9)16-19-15-12/h4-6,10-11,17H,1-3,7-8H2
InChIKeyVRKBYYCNGTYLQZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.87
Rot. Bonds1

About 3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171959886) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171959886
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1ccc3nonc3c1)C2
InChIInChI=1S/C14H16N2O3S/c17-14(7-10-2-1-3-11(8-14)20(10)18)9-4-5-12-13(6-9)16-19-15-12/h4-6,10-11,17H,1-3,7-8H2
InChIKeyVRKBYYCNGTYLQZ-UHFFFAOYSA-N
XLogP1.87
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171959886) is 3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(c1ccc3nonc3c1)C2.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is VRKBYYCNGTYLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-14(7-10-2-1-3-11(8-14)20(10)18)9-4-5-12-13(6-9)16-19-15-12/h4-6,10-11,17H,1-3,7-8H2.
What are the key properties of 3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 292.36 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171959886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).