3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid

C10H11NO2S — CID 58267001

IUPAC3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid
SMILESO=C(O)c1nc2c(s1)C1CCC2CC1
InChIInChI=1S/C10H11NO2S/c12-10(13)9-11-7-5-1-3-6(4-2-5)8(7)14-9/h5-6H,1-4H2,(H,12,13)
InChIKeyYCAYJLVVHKLTTB-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.60
Rot. Bonds1

About 3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid

3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid (PubChem CID 58267001) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid.

Molecular Properties

Compound Name3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid
PubChem CID58267001
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid
SMILESO=C(O)c1nc2c(s1)C1CCC2CC1
InChIInChI=1S/C10H11NO2S/c12-10(13)9-11-7-5-1-3-6(4-2-5)8(7)14-9/h5-6H,1-4H2,(H,12,13)
InChIKeyYCAYJLVVHKLTTB-UHFFFAOYSA-N
XLogP2.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid?
The IUPAC name of 3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid (CID 58267001) is 3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid.
What is the SMILES notation for 3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid?
The canonical SMILES for 3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid is O=C(O)c1nc2c(s1)C1CCC2CC1.
What is the InChIKey of 3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid?
The InChIKey is YCAYJLVVHKLTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c12-10(13)9-11-7-5-1-3-6(4-2-5)8(7)14-9/h5-6H,1-4H2,(H,12,13).
What are the key properties of 3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid?
3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid has a molecular weight of 209.27 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxylic acid is sourced from PubChem (CID 58267001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).