5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile

C14H6N2O2S2 — CID 22954282

IUPAC5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile
SMILESN#CC1=C(C#N)SC2C(=O)c3ccccc3C(=O)C2S1
InChIInChI=1S/C14H6N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4,13-14H
InChIKeyGYJUTQDVFUWUAH-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.54
Rot. Bonds

About 5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile

5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile (PubChem CID 22954282) has the molecular formula C14H6N2O2S2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile.

Molecular Properties

Compound Name5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile
PubChem CID22954282
Molecular FormulaC14H6N2O2S2
Molecular Weight298.35 g/mol
Exact Mass297.99
IUPAC Name5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile
SMILESN#CC1=C(C#N)SC2C(=O)c3ccccc3C(=O)C2S1
InChIInChI=1S/C14H6N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4,13-14H
InChIKeyGYJUTQDVFUWUAH-UHFFFAOYSA-N
XLogP2.54
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile?
The IUPAC name of 5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile (CID 22954282) is 5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile.
What is the SMILES notation for 5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile?
The canonical SMILES for 5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile is N#CC1=C(C#N)SC2C(=O)c3ccccc3C(=O)C2S1.
What is the InChIKey of 5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile?
The InChIKey is GYJUTQDVFUWUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4,13-14H.
What are the key properties of 5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile?
5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile has a molecular weight of 298.35 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dioxo-4a,10a-dihydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile is sourced from PubChem (CID 22954282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).