4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide

C9H11N3O2S2 — CID 107646427

IUPAC4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide
SMILESCCc1nn2c3c(nc2s1)CCS(=O)(=O)C3
InChIInChI=1S/C9H11N3O2S2/c1-2-8-11-12-7-5-16(13,14)4-3-6(7)10-9(12)15-8/h2-5H2,1H3
InChIKeyIRYWIMPRGISFHK-UHFFFAOYSA-N
MW257.34 g/mol
LogP0.82
Rot. Bonds1

About 4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide

4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide (PubChem CID 107646427) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide.

Molecular Properties

Compound Name4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide
PubChem CID107646427
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC Name4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide
SMILESCCc1nn2c3c(nc2s1)CCS(=O)(=O)C3
InChIInChI=1S/C9H11N3O2S2/c1-2-8-11-12-7-5-16(13,14)4-3-6(7)10-9(12)15-8/h2-5H2,1H3
InChIKeyIRYWIMPRGISFHK-UHFFFAOYSA-N
XLogP0.82
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide?
The IUPAC name of 4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide (CID 107646427) is 4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide.
What is the SMILES notation for 4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide?
The canonical SMILES for 4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide is CCc1nn2c3c(nc2s1)CCS(=O)(=O)C3.
What is the InChIKey of 4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide?
The InChIKey is IRYWIMPRGISFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S2/c1-2-8-11-12-7-5-16(13,14)4-3-6(7)10-9(12)15-8/h2-5H2,1H3.
What are the key properties of 4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide?
4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide has a molecular weight of 257.34 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide is sourced from PubChem (CID 107646427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).