6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one

C6H5NO3S — CID 142869228

IUPAC6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one
SMILESO=C1C2=CC=CC1NS2(=O)=O
InChIInChI=1S/C6H5NO3S/c8-6-4-2-1-3-5(6)11(9,10)7-4/h1-4,7H
InChIKeyNGQNUFKALXMIQB-UHFFFAOYSA-N
MW171.18 g/mol
LogP-0.69
Rot. Bonds

About 6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one

6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one (PubChem CID 142869228) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is 6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one.

Molecular Properties

Compound Name6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one
PubChem CID142869228
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one
SMILESO=C1C2=CC=CC1NS2(=O)=O
InChIInChI=1S/C6H5NO3S/c8-6-4-2-1-3-5(6)11(9,10)7-4/h1-4,7H
InChIKeyNGQNUFKALXMIQB-UHFFFAOYSA-N
XLogP-0.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one?
The IUPAC name of 6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one (CID 142869228) is 6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one.
What is the SMILES notation for 6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one?
The canonical SMILES for 6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one is O=C1C2=CC=CC1NS2(=O)=O.
What is the InChIKey of 6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one?
The InChIKey is NGQNUFKALXMIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c8-6-4-2-1-3-5(6)11(9,10)7-4/h1-4,7H.
What are the key properties of 6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one?
6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one has a molecular weight of 171.18 g/mol, XLogP of -0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dioxo-6λ6-thia-7-azabicyclo[3.2.1]octa-2,4-dien-8-one is sourced from PubChem (CID 142869228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).