(6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C6H7NO3S2 — CID 154182668

IUPAC(6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESO=C(O)C1CSS[C@@H]2CC(=O)N12
InChIInChI=1S/C6H7NO3S2/c8-4-1-5-7(4)3(6(9)10)2-11-12-5/h3,5H,1-2H2,(H,9,10)/t3?,5-/m1/s1
InChIKeyVOXYEZMKLRLLFN-SDMSXHDGSA-N
MW205.26 g/mol
LogP0.39
Rot. Bonds1

About (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

(6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 154182668) has the molecular formula C6H7NO3S2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID154182668
Molecular FormulaC6H7NO3S2
Molecular Weight205.26 g/mol
Exact Mass204.99
IUPAC Name(6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESO=C(O)C1CSS[C@@H]2CC(=O)N12
InChIInChI=1S/C6H7NO3S2/c8-4-1-5-7(4)3(6(9)10)2-11-12-5/h3,5H,1-2H2,(H,9,10)/t3?,5-/m1/s1
InChIKeyVOXYEZMKLRLLFN-SDMSXHDGSA-N
XLogP0.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 154182668) is (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is O=C(O)C1CSS[C@@H]2CC(=O)N12.
What is the InChIKey of (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is VOXYEZMKLRLLFN-SDMSXHDGSA-N. The full InChI is InChI=1S/C6H7NO3S2/c8-4-1-5-7(4)3(6(9)10)2-11-12-5/h3,5H,1-2H2,(H,9,10)/t3?,5-/m1/s1.
What are the key properties of (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
(6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 154182668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).