[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide

C7H13BrO2S — CID 24866910

IUPAC[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide
SMILESCOC(=O)/C=C/C[S+](C)C.[Br-]
InChIInChI=1S/C7H13O2S.BrH/c1-9-7(8)5-4-6-10(2)3;/h4-5H,6H2,1-3H3;1H/q+1;/p-1/b5-4+;
InChIKeyOTPHIEOKHHYSIG-FXRZFVDSSA-M
MW241.15 g/mol
LogP-2.40
Rot. Bonds3

About [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide

[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide (PubChem CID 24866910) has the molecular formula C7H13BrO2S and a molecular weight of 241.15 g/mol. Its IUPAC name is [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide.

Molecular Properties

Compound Name[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide
PubChem CID24866910
Molecular FormulaC7H13BrO2S
Molecular Weight241.15 g/mol
Exact Mass239.98
IUPAC Name[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide
SMILESCOC(=O)/C=C/C[S+](C)C.[Br-]
InChIInChI=1S/C7H13O2S.BrH/c1-9-7(8)5-4-6-10(2)3;/h4-5H,6H2,1-3H3;1H/q+1;/p-1/b5-4+;
InChIKeyOTPHIEOKHHYSIG-FXRZFVDSSA-M
XLogP-2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.15
LogP ≤ 5-2.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide?
The IUPAC name of [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide (CID 24866910) is [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide.
What is the SMILES notation for [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide?
The canonical SMILES for [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide is COC(=O)/C=C/C[S+](C)C.[Br-].
What is the InChIKey of [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide?
The InChIKey is OTPHIEOKHHYSIG-FXRZFVDSSA-M. The full InChI is InChI=1S/C7H13O2S.BrH/c1-9-7(8)5-4-6-10(2)3;/h4-5H,6H2,1-3H3;1H/q+1;/p-1/b5-4+;.
What are the key properties of [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide?
[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide has a molecular weight of 241.15 g/mol, XLogP of -2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium bromide is sourced from PubChem (CID 24866910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).