ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate

C23H20O3S — CID 102259708

IUPACethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O3S/c1-2-26-23(25)22(21(24)18-12-6-3-7-13-18)27(19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeySARDLVVLMQLLDH-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.99
Rot. Bonds6

About ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate

ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate (PubChem CID 102259708) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate
PubChem CID102259708
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC Nameethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O3S/c1-2-26-23(25)22(21(24)18-12-6-3-7-13-18)27(19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeySARDLVVLMQLLDH-UHFFFAOYSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
4-Ethyl-6-(phenethyloxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008266
Ethyl 2-benzoyl-4-(2-thienyl)-2,3-butadienoate
CID 370285
Ethyl 3-(2-(methylthio)phenyl)-3-oxopropanoate
CID 292512
tert-butyl (2S)-2-benzylsulfanyl-2-fluoro-3-oxo-3-phenylpropanoate
CID 101795352
2-(Phenylthio)benzyl 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 145722506
Ethyl 2-fluoro-2-(4-methylphenyl)sulfonyl-3-oxo-3-phenylpropanoate
CID 176438585
(2-Oxo-2-phenyl-1-phenylsulfanylethyl) acetate
CID 13068881
Zsvkfjnyehherx-uhfffaoysa-
CID 14176857
Ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate
CID 14176858
sulfonium, (1-benzoyl-2-ethoxy-2-oxoethyl)dimethyl-, inner salt
CID 14909502
Prop-2-ynyl 2-(diphenyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate
CID 135074397

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate (CID 102259708) is ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate is CCOC(=O)C(C(=O)c1ccccc1)=S(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate?
The InChIKey is SARDLVVLMQLLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3S/c1-2-26-23(25)22(21(24)18-12-6-3-7-13-18)27(19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3.
What are the key properties of ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate?
ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate has a molecular weight of 376.48 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 102259708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).