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

C7H7NO3S — CID 54323204

IUPAC(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C[C@@H]2SC1
InChIInChI=1S/C7H7NO3S/c9-5-1-6-8(5)2-4(3-12-6)7(10)11/h2,6H,1,3H2,(H,10,11)/t6-/m0/s1
InChIKeySTBUIPVAMKHKBA-LURJTMIESA-N
MW185.20 g/mol
LogP0.26
Rot. Bonds1

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

(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 54323204) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID54323204
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C[C@@H]2SC1
InChIInChI=1S/C7H7NO3S/c9-5-1-6-8(5)2-4(3-12-6)7(10)11/h2,6H,1,3H2,(H,10,11)/t6-/m0/s1
InChIKeySTBUIPVAMKHKBA-LURJTMIESA-N
XLogP0.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 54323204) is (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is O=C(O)C1=CN2C(=O)C[C@@H]2SC1.
What is the InChIKey of (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is STBUIPVAMKHKBA-LURJTMIESA-N. The full InChI is InChI=1S/C7H7NO3S/c9-5-1-6-8(5)2-4(3-12-6)7(10)11/h2,6H,1,3H2,(H,10,11)/t6-/m0/s1.
What are the key properties of (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 185.20 g/mol, XLogP of 0.26, 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-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 54323204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).