[(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate

C11H15BrO4S — CID 10758232

IUPAC[(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](Br)[C@@H]2C[C@H]1[C@@H]1CS(=O)(=O)C[C@@H]12
InChIInChI=1S/C11H15BrO4S/c1-5(13)16-11-7-2-6(10(11)12)8-3-17(14,15)4-9(7)8/h6-11H,2-4H2,1H3/t6-,7+,8-,9+,10-,11+/m1/s1
InChIKeyBTFLTFDKXQBXLH-JXVKQMKBSA-N
MW323.21 g/mol
LogP0.99
Rot. Bonds1

About [(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate

[(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate (PubChem CID 10758232) has the molecular formula C11H15BrO4S and a molecular weight of 323.21 g/mol. Its IUPAC name is [(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate
PubChem CID10758232
Molecular FormulaC11H15BrO4S
Molecular Weight323.21 g/mol
Exact Mass321.99
IUPAC Name[(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](Br)[C@@H]2C[C@H]1[C@@H]1CS(=O)(=O)C[C@@H]12
InChIInChI=1S/C11H15BrO4S/c1-5(13)16-11-7-2-6(10(11)12)8-3-17(14,15)4-9(7)8/h6-11H,2-4H2,1H3/t6-,7+,8-,9+,10-,11+/m1/s1
InChIKeyBTFLTFDKXQBXLH-JXVKQMKBSA-N
XLogP0.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate?
The IUPAC name of [(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate (CID 10758232) is [(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate.
What is the SMILES notation for [(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate?
The canonical SMILES for [(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate is CC(=O)O[C@@H]1[C@H](Br)[C@@H]2C[C@H]1[C@@H]1CS(=O)(=O)C[C@@H]12.
What is the InChIKey of [(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate?
The InChIKey is BTFLTFDKXQBXLH-JXVKQMKBSA-N. The full InChI is InChI=1S/C11H15BrO4S/c1-5(13)16-11-7-2-6(10(11)12)8-3-17(14,15)4-9(7)8/h6-11H,2-4H2,1H3/t6-,7+,8-,9+,10-,11+/m1/s1.
What are the key properties of [(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate?
[(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate has a molecular weight of 323.21 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,7S,8S,9R)-9-bromo-4,4-dioxo-4λ6-thiatricyclo[5.2.1.02,6]decan-8-yl] acetate is sourced from PubChem (CID 10758232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).