4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile

C14H4N2O2S — CID 14297893

IUPAC4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile
SMILESN#Cc1sc2c(c1C#N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H4N2O2S/c15-5-9-10(6-16)19-14-11(9)12(17)7-3-1-2-4-8(7)13(14)18/h1-4H
InChIKeyGRPSLACDWOFBGV-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.27
Rot. Bonds

About 4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile

4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile (PubChem CID 14297893) has the molecular formula C14H4N2O2S and a molecular weight of 264.26 g/mol. Its IUPAC name is 4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile.

Molecular Properties

Compound Name4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile
PubChem CID14297893
Molecular FormulaC14H4N2O2S
Molecular Weight264.26 g/mol
Exact Mass264.00
IUPAC Name4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile
SMILESN#Cc1sc2c(c1C#N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H4N2O2S/c15-5-9-10(6-16)19-14-11(9)12(17)7-3-1-2-4-8(7)13(14)18/h1-4H
InChIKeyGRPSLACDWOFBGV-UHFFFAOYSA-N
XLogP2.27
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile?
The IUPAC name of 4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile (CID 14297893) is 4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile.
What is the SMILES notation for 4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile?
The canonical SMILES for 4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile is N#Cc1sc2c(c1C#N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile?
The InChIKey is GRPSLACDWOFBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4N2O2S/c15-5-9-10(6-16)19-14-11(9)12(17)7-3-1-2-4-8(7)13(14)18/h1-4H.
What are the key properties of 4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile?
4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile has a molecular weight of 264.26 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile is sourced from PubChem (CID 14297893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).