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

C7H13O2S+ — CID 24866911

IUPAC[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium
SMILESCOC(=O)/C=C/C[S+](C)C
InChIInChI=1S/C7H13O2S/c1-9-7(8)5-4-6-10(2)3/h4-5H,6H2,1-3H3/q+1/b5-4+
InChIKeyLVVPXLZWBIWDEL-SNAWJCMRSA-N
MW161.25 g/mol
LogP0.59
Rot. Bonds3

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

[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium (PubChem CID 24866911) has the molecular formula C7H13O2S+ and a molecular weight of 161.25 g/mol. Its IUPAC name is [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium.

Molecular Properties

Compound Name[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium
PubChem CID24866911
Molecular FormulaC7H13O2S+
Molecular Weight161.25 g/mol
Exact Mass161.06
IUPAC Name[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium
SMILESCOC(=O)/C=C/C[S+](C)C
InChIInChI=1S/C7H13O2S/c1-9-7(8)5-4-6-10(2)3/h4-5H,6H2,1-3H3/q+1/b5-4+
InChIKeyLVVPXLZWBIWDEL-SNAWJCMRSA-N
XLogP0.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 50.59
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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Related Compounds

2-(Methylthio)ethyl acrylate
CID 20973
Methyl 3-(methylthio)-(E)-2-propenoate
CID 5369323
methyl (E)-4-methylsulfanylbut-2-enoate
CID 12349903
Methyl 3-(methylthio)-(Z)-2-propenoate
CID 5369322
Bohlmann K4211
CID 5458644
Methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 86006055
methyl (2Z,4E)-5-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 92339750
methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate
CID 101417343
methyl (2E,4Z)-4-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 101417344
methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate
CID 101417345
Methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate
CID 162854098
Methyl 7-methylsulfanyldeca-2,6-dien-4,8-diynoate
CID 162924813

Frequently Asked Questions

What is the IUPAC name of [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium?
The IUPAC name of [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium (CID 24866911) is [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium.
What is the SMILES notation for [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium?
The canonical SMILES for [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium is COC(=O)/C=C/C[S+](C)C.
What is the InChIKey of [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium?
The InChIKey is LVVPXLZWBIWDEL-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13O2S/c1-9-7(8)5-4-6-10(2)3/h4-5H,6H2,1-3H3/q+1/b5-4+.
What are the key properties of [(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium?
[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium has a molecular weight of 161.25 g/mol, XLogP of 0.59, 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 is sourced from PubChem (CID 24866911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).