8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol

C15H16N2O3S — CID 171956391

IUPAC8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1cnc3ccccc3n1)C2
InChIInChI=1S/C15H16N2O3S/c18-15(7-10-5-6-11(8-15)21(10,19)20)14-9-16-12-3-1-2-4-13(12)17-14/h1-4,9-11,18H,5-8H2
InChIKeyAAEHNBAFYYFSBO-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.56
Rot. Bonds1

About 8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol

8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171956391) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171956391
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1cnc3ccccc3n1)C2
InChIInChI=1S/C15H16N2O3S/c18-15(7-10-5-6-11(8-15)21(10,19)20)14-9-16-12-3-1-2-4-13(12)17-14/h1-4,9-11,18H,5-8H2
InChIKeyAAEHNBAFYYFSBO-UHFFFAOYSA-N
XLogP1.56
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.56
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-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171956391) is 8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(c1cnc3ccccc3n1)C2.
What is the InChIKey of 8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is AAEHNBAFYYFSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-15(7-10-5-6-11(8-15)21(10,19)20)14-9-16-12-3-1-2-4-13(12)17-14/h1-4,9-11,18H,5-8H2.
What are the key properties of 8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol?
8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 304.37 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171956391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).