[4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium

C18H26FO4S+ — CID 59692395

IUPAC[4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C[S+](C)C)c1ccc(F)cc1
InChIInChI=1S/C18H26FO4S/c1-6-22-16(20)15(17(21)23-7-2)18(3,12-24(4)5)13-8-10-14(19)11-9-13/h8-11,15H,6-7,12H2,1-5H3/q+1
InChIKeyLQSKUXZGAZHJHS-UHFFFAOYSA-N
MW357.47 g/mol
LogP2.70
Rot. Bonds8

About [4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium

[4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium (PubChem CID 59692395) has the molecular formula C18H26FO4S+ and a molecular weight of 357.47 g/mol. Its IUPAC name is [4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium.

Molecular Properties

Compound Name[4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium
PubChem CID59692395
Molecular FormulaC18H26FO4S+
Molecular Weight357.47 g/mol
Exact Mass357.15
IUPAC Name[4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C[S+](C)C)c1ccc(F)cc1
InChIInChI=1S/C18H26FO4S/c1-6-22-16(20)15(17(21)23-7-2)18(3,12-24(4)5)13-8-10-14(19)11-9-13/h8-11,15H,6-7,12H2,1-5H3/q+1
InChIKeyLQSKUXZGAZHJHS-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium?
The IUPAC name of [4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium (CID 59692395) is [4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium.
What is the SMILES notation for [4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium?
The canonical SMILES for [4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium is CCOC(=O)C(C(=O)OCC)C(C)(C[S+](C)C)c1ccc(F)cc1.
What is the InChIKey of [4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium?
The InChIKey is LQSKUXZGAZHJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FO4S/c1-6-22-16(20)15(17(21)23-7-2)18(3,12-24(4)5)13-8-10-14(19)11-9-13/h8-11,15H,6-7,12H2,1-5H3/q+1.
What are the key properties of [4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium?
[4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium has a molecular weight of 357.47 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-3-ethoxycarbonyl-2-(4-fluorophenyl)-2-methyl-4-oxobutyl]-dimethylsulfanium is sourced from PubChem (CID 59692395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).