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

C7H7NO2S — CID 22794887

IUPAC(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde
SMILESO=CC1=CN2C(=O)C[C@@H]2SC1
InChIInChI=1S/C7H7NO2S/c9-3-5-2-8-6(10)1-7(8)11-4-5/h2-3,7H,1,4H2/t7-/m0/s1
InChIKeyWDCWCSVXVOGANS-ZETCQYMHSA-N
MW169.20 g/mol
LogP0.37
Rot. Bonds1

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

(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde (PubChem CID 22794887) has the molecular formula C7H7NO2S and a molecular weight of 169.20 g/mol. Its IUPAC name is (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde.

Molecular Properties

Compound Name(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde
PubChem CID22794887
Molecular FormulaC7H7NO2S
Molecular Weight169.20 g/mol
Exact Mass169.02
IUPAC Name(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde
SMILESO=CC1=CN2C(=O)C[C@@H]2SC1
InChIInChI=1S/C7H7NO2S/c9-3-5-2-8-6(10)1-7(8)11-4-5/h2-3,7H,1,4H2/t7-/m0/s1
InChIKeyWDCWCSVXVOGANS-ZETCQYMHSA-N
XLogP0.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-carbaldehyde?
The IUPAC name of (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde (CID 22794887) is (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde.
What is the SMILES notation for (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde?
The canonical SMILES for (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde is O=CC1=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-carbaldehyde?
The InChIKey is WDCWCSVXVOGANS-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H7NO2S/c9-3-5-2-8-6(10)1-7(8)11-4-5/h2-3,7H,1,4H2/t7-/m0/s1.
What are the key properties of (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde?
(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde has a molecular weight of 169.20 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 22794887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).