(2-ethoxy-2-oxoethyl)-diphenylsulfanium

C16H17O2S+ — CID 15442561

IUPAC(2-ethoxy-2-oxoethyl)-diphenylsulfanium
SMILESCCOC(=O)C[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17O2S/c1-2-18-16(17)13-19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3/q+1
InChIKeyXLGPQCCMKPELLJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.29
Rot. Bonds5

About (2-ethoxy-2-oxoethyl)-diphenylsulfanium

(2-ethoxy-2-oxoethyl)-diphenylsulfanium (PubChem CID 15442561) has the molecular formula C16H17O2S+ and a molecular weight of 273.38 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-diphenylsulfanium.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-diphenylsulfanium
PubChem CID15442561
Molecular FormulaC16H17O2S+
Molecular Weight273.38 g/mol
Exact Mass273.09
IUPAC Name(2-ethoxy-2-oxoethyl)-diphenylsulfanium
SMILESCCOC(=O)C[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17O2S/c1-2-18-16(17)13-19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3/q+1
InChIKeyXLGPQCCMKPELLJ-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.29
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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Related Compounds

ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl 2-triphenylstannylacetate
CID 4138734
ethyl 3-anilinopropanoate
CID 10910393
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101
ethyl 4-methyl-3-phenylpent-3-enoate
CID 14521609
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl (3S)-3-anilinopentanoate
CID 101375253
diethyl (2S)-2-benzylbutanedioate
CID 24748926
CID 6332799
CID 6332799

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)-diphenylsulfanium?
The IUPAC name of (2-ethoxy-2-oxoethyl)-diphenylsulfanium (CID 15442561) is (2-ethoxy-2-oxoethyl)-diphenylsulfanium.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)-diphenylsulfanium?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-diphenylsulfanium is CCOC(=O)C[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of (2-ethoxy-2-oxoethyl)-diphenylsulfanium?
The InChIKey is XLGPQCCMKPELLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O2S/c1-2-18-16(17)13-19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3/q+1.
What are the key properties of (2-ethoxy-2-oxoethyl)-diphenylsulfanium?
(2-ethoxy-2-oxoethyl)-diphenylsulfanium has a molecular weight of 273.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)-diphenylsulfanium is sourced from PubChem (CID 15442561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).