1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone

C11H14O3S — CID 10955265

IUPAC1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone
SMILESCC(=O)C1(C(C)=O)[C@@H]2C=C[C@@H](CC2)S1=O
InChIInChI=1S/C11H14O3S/c1-7(12)11(8(2)13)9-3-5-10(6-4-9)15(11)14/h3,5,9-10H,4,6H2,1-2H3/t9-,10+,15?/m1/s1
InChIKeyZDEJMFDKXOSHSF-ODLMARSHSA-N
MW226.30 g/mol
LogP1.00
Rot. Bonds2

About 1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone

1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone (PubChem CID 10955265) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone
PubChem CID10955265
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone
SMILESCC(=O)C1(C(C)=O)[C@@H]2C=C[C@@H](CC2)S1=O
InChIInChI=1S/C11H14O3S/c1-7(12)11(8(2)13)9-3-5-10(6-4-9)15(11)14/h3,5,9-10H,4,6H2,1-2H3/t9-,10+,15?/m1/s1
InChIKeyZDEJMFDKXOSHSF-ODLMARSHSA-N
XLogP1.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone?
The IUPAC name of 1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone (CID 10955265) is 1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone?
The canonical SMILES for 1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone is CC(=O)C1(C(C)=O)[C@@H]2C=C[C@@H](CC2)S1=O.
What is the InChIKey of 1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone?
The InChIKey is ZDEJMFDKXOSHSF-ODLMARSHSA-N. The full InChI is InChI=1S/C11H14O3S/c1-7(12)11(8(2)13)9-3-5-10(6-4-9)15(11)14/h3,5,9-10H,4,6H2,1-2H3/t9-,10+,15?/m1/s1.
What are the key properties of 1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone?
1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone has a molecular weight of 226.30 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone is sourced from PubChem (CID 10955265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).