4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride

C12H12ClNO2S — CID 142466827

IUPAC4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=Cc2cccc3c2N(CCS3)C1
InChIInChI=1S/C12H11NO2S.ClH/c14-12(15)9-6-8-2-1-3-10-11(8)13(7-9)4-5-16-10;/h1-3,6H,4-5,7H2,(H,14,15);1H
InChIKeyOQQASNVHTWYMNY-UHFFFAOYSA-N
MW269.75 g/mol
LogP2.50
Rot. Bonds1

About 4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride

4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride (PubChem CID 142466827) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is 4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride
PubChem CID142466827
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC Name4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=Cc2cccc3c2N(CCS3)C1
InChIInChI=1S/C12H11NO2S.ClH/c14-12(15)9-6-8-2-1-3-10-11(8)13(7-9)4-5-16-10;/h1-3,6H,4-5,7H2,(H,14,15);1H
InChIKeyOQQASNVHTWYMNY-UHFFFAOYSA-N
XLogP2.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride?
The IUPAC name of 4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride (CID 142466827) is 4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride?
The canonical SMILES for 4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride is Cl.O=C(O)C1=Cc2cccc3c2N(CCS3)C1.
What is the InChIKey of 4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride?
The InChIKey is OQQASNVHTWYMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S.ClH/c14-12(15)9-6-8-2-1-3-10-11(8)13(7-9)4-5-16-10;/h1-3,6H,4-5,7H2,(H,14,15);1H.
What are the key properties of 4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride?
4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride has a molecular weight of 269.75 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid;hydrochloride is sourced from PubChem (CID 142466827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).