3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid

C9H5NO3S — CID 96616940

IUPAC3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid
SMILESO=C(O)c1cc2[nH]c3sccc3c2o1
InChIInChI=1S/C9H5NO3S/c11-9(12)6-3-5-7(13-6)4-1-2-14-8(4)10-5/h1-3,10H,(H,11,12)
InChIKeyIJNUOVWFJWDARI-UHFFFAOYSA-N
MW207.21 g/mol
LogP2.67
Rot. Bonds1

About 3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid

3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid (PubChem CID 96616940) has the molecular formula C9H5NO3S and a molecular weight of 207.21 g/mol. Its IUPAC name is 3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid
PubChem CID96616940
Molecular FormulaC9H5NO3S
Molecular Weight207.21 g/mol
Exact Mass207.00
IUPAC Name3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid
SMILESO=C(O)c1cc2[nH]c3sccc3c2o1
InChIInChI=1S/C9H5NO3S/c11-9(12)6-3-5-7(13-6)4-1-2-14-8(4)10-5/h1-3,10H,(H,11,12)
InChIKeyIJNUOVWFJWDARI-UHFFFAOYSA-N
XLogP2.67
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid?
The IUPAC name of 3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid (CID 96616940) is 3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid.
What is the SMILES notation for 3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid?
The canonical SMILES for 3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid is O=C(O)c1cc2[nH]c3sccc3c2o1.
What is the InChIKey of 3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid?
The InChIKey is IJNUOVWFJWDARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3S/c11-9(12)6-3-5-7(13-6)4-1-2-14-8(4)10-5/h1-3,10H,(H,11,12).
What are the key properties of 3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid?
3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid has a molecular weight of 207.21 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-thia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-4-carboxylic acid is sourced from PubChem (CID 96616940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).