dimethyl-[(E)-4-oxobut-2-enyl]sulfanium

C6H11OS+ — CID 14000198

IUPACdimethyl-[(E)-4-oxobut-2-enyl]sulfanium
SMILESC[S+](C)C/C=C/C=O
InChIInChI=1S/C6H11OS/c1-8(2)6-4-3-5-7/h3-5H,6H2,1-2H3/q+1/b4-3+
InChIKeyIDFUZNGQNQSBMW-ONEGZZNKSA-N
MW131.22 g/mol
LogP0.62
Rot. Bonds3

About dimethyl-[(E)-4-oxobut-2-enyl]sulfanium

dimethyl-[(E)-4-oxobut-2-enyl]sulfanium (PubChem CID 14000198) has the molecular formula C6H11OS+ and a molecular weight of 131.22 g/mol. Its IUPAC name is dimethyl-[(E)-4-oxobut-2-enyl]sulfanium.

Molecular Properties

Compound Namedimethyl-[(E)-4-oxobut-2-enyl]sulfanium
PubChem CID14000198
Molecular FormulaC6H11OS+
Molecular Weight131.22 g/mol
Exact Mass131.05
IUPAC Namedimethyl-[(E)-4-oxobut-2-enyl]sulfanium
SMILESC[S+](C)C/C=C/C=O
InChIInChI=1S/C6H11OS/c1-8(2)6-4-3-5-7/h3-5H,6H2,1-2H3/q+1/b4-3+
InChIKeyIDFUZNGQNQSBMW-ONEGZZNKSA-N
XLogP0.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.22
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 dimethyl-[(E)-4-oxobut-2-enyl]sulfanium?
The IUPAC name of dimethyl-[(E)-4-oxobut-2-enyl]sulfanium (CID 14000198) is dimethyl-[(E)-4-oxobut-2-enyl]sulfanium.
What is the SMILES notation for dimethyl-[(E)-4-oxobut-2-enyl]sulfanium?
The canonical SMILES for dimethyl-[(E)-4-oxobut-2-enyl]sulfanium is C[S+](C)C/C=C/C=O.
What is the InChIKey of dimethyl-[(E)-4-oxobut-2-enyl]sulfanium?
The InChIKey is IDFUZNGQNQSBMW-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H11OS/c1-8(2)6-4-3-5-7/h3-5H,6H2,1-2H3/q+1/b4-3+.
What are the key properties of dimethyl-[(E)-4-oxobut-2-enyl]sulfanium?
dimethyl-[(E)-4-oxobut-2-enyl]sulfanium has a molecular weight of 131.22 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(E)-4-oxobut-2-enyl]sulfanium is sourced from PubChem (CID 14000198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).