[(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate

C12H14O4S — CID 134898165

IUPAC[(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate
SMILESCC(=O)O[C@H]1C=CCC2C=CC=C[C@@H]1S2(=O)=O
InChIInChI=1S/C12H14O4S/c1-9(13)16-11-7-4-6-10-5-2-3-8-12(11)17(10,14)15/h2-5,7-8,10-12H,6H2,1H3/t10?,11-,12-/m0/s1
InChIKeyGHEQNELZNAQRJJ-RAMGSTBQSA-N
MW254.31 g/mol
LogP1.16
Rot. Bonds1

About [(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate

[(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate (PubChem CID 134898165) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is [(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate
PubChem CID134898165
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name[(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate
SMILESCC(=O)O[C@H]1C=CCC2C=CC=C[C@@H]1S2(=O)=O
InChIInChI=1S/C12H14O4S/c1-9(13)16-11-7-4-6-10-5-2-3-8-12(11)17(10,14)15/h2-5,7-8,10-12H,6H2,1H3/t10?,11-,12-/m0/s1
InChIKeyGHEQNELZNAQRJJ-RAMGSTBQSA-N
XLogP1.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,6S)-11,11-dioxo-11lambda6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate
CID 10879647
2-(3-Methoxycyclohexa-1,5-dien-1-yl)sulfonylacetic acid
CID 68062691
7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one
CID 148823093
[(4E,6E)-8-methylsulfonylocta-4,6-dien-3-yl] acetate
CID 101948479

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate?
The IUPAC name of [(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate (CID 134898165) is [(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate.
What is the SMILES notation for [(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate?
The canonical SMILES for [(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate is CC(=O)O[C@H]1C=CCC2C=CC=C[C@@H]1S2(=O)=O.
What is the InChIKey of [(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate?
The InChIKey is GHEQNELZNAQRJJ-RAMGSTBQSA-N. The full InChI is InChI=1S/C12H14O4S/c1-9(13)16-11-7-4-6-10-5-2-3-8-12(11)17(10,14)15/h2-5,7-8,10-12H,6H2,1H3/t10?,11-,12-/m0/s1.
What are the key properties of [(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate?
[(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate has a molecular weight of 254.31 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-11,11-dioxo-11λ6-thiabicyclo[4.4.1]undeca-3,7,9-trien-2-yl] acetate is sourced from PubChem (CID 134898165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).