3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide

C15H14N2O2S — CID 171974711

IUPAC3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
SMILESO=S1(=O)C2C=C(c3ccc4nccnc4c3)CC1CC2
InChIInChI=1S/C15H14N2O2S/c18-20(19)12-2-3-13(20)8-11(7-12)10-1-4-14-15(9-10)17-6-5-16-14/h1,4-7,9,12-13H,2-3,8H2
InChIKeySHMLTHLDZUXXGM-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.36
Rot. Bonds1

About 3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide

3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide (PubChem CID 171974711) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide.

Molecular Properties

Compound Name3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
PubChem CID171974711
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
SMILESO=S1(=O)C2C=C(c3ccc4nccnc4c3)CC1CC2
InChIInChI=1S/C15H14N2O2S/c18-20(19)12-2-3-13(20)8-11(7-12)10-1-4-14-15(9-10)17-6-5-16-14/h1,4-7,9,12-13H,2-3,8H2
InChIKeySHMLTHLDZUXXGM-UHFFFAOYSA-N
XLogP2.36
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The IUPAC name of 3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide (CID 171974711) is 3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide.
What is the SMILES notation for 3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The canonical SMILES for 3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide is O=S1(=O)C2C=C(c3ccc4nccnc4c3)CC1CC2.
What is the InChIKey of 3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The InChIKey is SHMLTHLDZUXXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c18-20(19)12-2-3-13(20)8-11(7-12)10-1-4-14-15(9-10)17-6-5-16-14/h1,4-7,9,12-13H,2-3,8H2.
What are the key properties of 3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide has a molecular weight of 286.36 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide is sourced from PubChem (CID 171974711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).