9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

C11H9NO2S — CID 53213045

IUPAC9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1cc2cccc3c2n1CCS3
InChIInChI=1S/C11H9NO2S/c13-11(14)8-6-7-2-1-3-9-10(7)12(8)4-5-15-9/h1-3,6H,4-5H2,(H,13,14)
InChIKeyFPAYQJNEBGJOAB-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.45
Rot. Bonds1

About 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (PubChem CID 53213045) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
PubChem CID53213045
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1cc2cccc3c2n1CCS3
InChIInChI=1S/C11H9NO2S/c13-11(14)8-6-7-2-1-3-9-10(7)12(8)4-5-15-9/h1-3,6H,4-5H2,(H,13,14)
InChIKeyFPAYQJNEBGJOAB-UHFFFAOYSA-N
XLogP2.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The IUPAC name of 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (CID 53213045) is 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid.
What is the SMILES notation for 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The canonical SMILES for 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is O=C(O)c1cc2cccc3c2n1CCS3.
What is the InChIKey of 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The InChIKey is FPAYQJNEBGJOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-11(14)8-6-7-2-1-3-9-10(7)12(8)4-5-15-9/h1-3,6H,4-5H2,(H,13,14).
What are the key properties of 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid has a molecular weight of 219.27 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 53213045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).