[(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide

C8H15BrO2S — CID 11128896

IUPAC[(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide
SMILESCCOC(=O)C/C=C/[S+](C)C.[Br-]
InChIInChI=1S/C8H15O2S.BrH/c1-4-10-8(9)6-5-7-11(2)3;/h5,7H,4,6H2,1-3H3;1H/q+1;/p-1/b7-5+;
InChIKeyXPAJVJBDDZTEMA-GZOLSCHFSA-M
MW255.18 g/mol
LogP-1.66
Rot. Bonds4

About [(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide

[(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide (PubChem CID 11128896) has the molecular formula C8H15BrO2S and a molecular weight of 255.18 g/mol. Its IUPAC name is [(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide.

Molecular Properties

Compound Name[(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide
PubChem CID11128896
Molecular FormulaC8H15BrO2S
Molecular Weight255.18 g/mol
Exact Mass254.00
IUPAC Name[(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide
SMILESCCOC(=O)C/C=C/[S+](C)C.[Br-]
InChIInChI=1S/C8H15O2S.BrH/c1-4-10-8(9)6-5-7-11(2)3;/h5,7H,4,6H2,1-3H3;1H/q+1;/p-1/b7-5+;
InChIKeyXPAJVJBDDZTEMA-GZOLSCHFSA-M
XLogP-1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 5-1.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide?
The IUPAC name of [(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide (CID 11128896) is [(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide.
What is the SMILES notation for [(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide?
The canonical SMILES for [(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide is CCOC(=O)C/C=C/[S+](C)C.[Br-].
What is the InChIKey of [(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide?
The InChIKey is XPAJVJBDDZTEMA-GZOLSCHFSA-M. The full InChI is InChI=1S/C8H15O2S.BrH/c1-4-10-8(9)6-5-7-11(2)3;/h5,7H,4,6H2,1-3H3;1H/q+1;/p-1/b7-5+;.
What are the key properties of [(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide?
[(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide has a molecular weight of 255.18 g/mol, XLogP of -1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-ethoxy-4-oxobut-1-enyl]-dimethylsulfanium bromide is sourced from PubChem (CID 11128896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).