(6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid

C7H8NO3S+ — CID 22790579

IUPAC(6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid
SMILESO=C(O)C1=[N+]2C(=O)C[C@@H]2SCC1
InChIInChI=1S/C7H7NO3S/c9-5-3-6-8(5)4(7(10)11)1-2-12-6/h6H,1-3H2/p+1/t6-/m0/s1
InChIKeyKIGDQVSGGXGJMA-LURJTMIESA-O
MW186.21 g/mol
LogP-0.08
Rot. Bonds1

About (6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid

(6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid (PubChem CID 22790579) has the molecular formula C7H8NO3S+ and a molecular weight of 186.21 g/mol. Its IUPAC name is (6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid
PubChem CID22790579
Molecular FormulaC7H8NO3S+
Molecular Weight186.21 g/mol
Exact Mass186.02
IUPAC Name(6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid
SMILESO=C(O)C1=[N+]2C(=O)C[C@@H]2SCC1
InChIInChI=1S/C7H7NO3S/c9-5-3-6-8(5)4(7(10)11)1-2-12-6/h6H,1-3H2/p+1/t6-/m0/s1
InChIKeyKIGDQVSGGXGJMA-LURJTMIESA-O
XLogP-0.08
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid?
The IUPAC name of (6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid (CID 22790579) is (6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid?
The canonical SMILES for (6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid is O=C(O)C1=[N+]2C(=O)C[C@@H]2SCC1.
What is the InChIKey of (6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid?
The InChIKey is KIGDQVSGGXGJMA-LURJTMIESA-O. The full InChI is InChI=1S/C7H7NO3S/c9-5-3-6-8(5)4(7(10)11)1-2-12-6/h6H,1-3H2/p+1/t6-/m0/s1.
What are the key properties of (6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid?
(6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-1-ene-2-carboxylic acid is sourced from PubChem (CID 22790579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).