(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride

C7H8ClNO3S — CID 67449998

IUPAC(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CN2C(=O)C[C@H]2SC1
InChIInChI=1S/C7H7NO3S.ClH/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;/h2,6H,1,3H2,(H,10,11);1H/t6-;/m1./s1
InChIKeyFOCFEQUEPLQEER-FYZOBXCZSA-N
MW221.66 g/mol
LogP0.68
Rot. Bonds1

About (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride

(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride (PubChem CID 67449998) has the molecular formula C7H8ClNO3S and a molecular weight of 221.66 g/mol. Its IUPAC name is (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
PubChem CID67449998
Molecular FormulaC7H8ClNO3S
Molecular Weight221.66 g/mol
Exact Mass220.99
IUPAC Name(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CN2C(=O)C[C@H]2SC1
InChIInChI=1S/C7H7NO3S.ClH/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;/h2,6H,1,3H2,(H,10,11);1H/t6-;/m1./s1
InChIKeyFOCFEQUEPLQEER-FYZOBXCZSA-N
XLogP0.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.66
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
The IUPAC name of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride (CID 67449998) is (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
The canonical SMILES for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1=CN2C(=O)C[C@H]2SC1.
What is the InChIKey of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
The InChIKey is FOCFEQUEPLQEER-FYZOBXCZSA-N. The full InChI is InChI=1S/C7H7NO3S.ClH/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;/h2,6H,1,3H2,(H,10,11);1H/t6-;/m1./s1.
What are the key properties of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride has a molecular weight of 221.66 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67449998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).