5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid

C8H4N2O2S2 — CID 3763863

IUPAC5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid
SMILESO=C(O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C8H4N2O2S2/c11-7(12)5-3-4-6(14-5)9-8-10(4)1-2-13-8/h1-3H,(H,11,12)
InChIKeyYVAYRVRJROAHIC-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.31
Rot. Bonds1

About 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid

5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid (PubChem CID 3763863) has the molecular formula C8H4N2O2S2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid
PubChem CID3763863
Molecular FormulaC8H4N2O2S2
Molecular Weight224.27 g/mol
Exact Mass223.97
IUPAC Name5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid
SMILESO=C(O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C8H4N2O2S2/c11-7(12)5-3-4-6(14-5)9-8-10(4)1-2-13-8/h1-3H,(H,11,12)
InChIKeyYVAYRVRJROAHIC-UHFFFAOYSA-N
XLogP2.31
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid?
The IUPAC name of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid (CID 3763863) is 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid.
What is the SMILES notation for 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid?
The canonical SMILES for 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid is O=C(O)c1cc2c(nc3sccn32)s1.
What is the InChIKey of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid?
The InChIKey is YVAYRVRJROAHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2S2/c11-7(12)5-3-4-6(14-5)9-8-10(4)1-2-13-8/h1-3H,(H,11,12).
What are the key properties of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid?
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid has a molecular weight of 224.27 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylic acid is sourced from PubChem (CID 3763863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).