methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate

C15H18O4S — CID 54285609

IUPACmethyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate
SMILESCCOCC(=O)C(=Cc1ccccc1SC)C(=O)OC
InChIInChI=1S/C15H18O4S/c1-4-19-10-13(16)12(15(17)18-2)9-11-7-5-6-8-14(11)20-3/h5-9H,4,10H2,1-3H3
InChIKeyRTWHASCAUCXONZ-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.57
Rot. Bonds7

About methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate

methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate (PubChem CID 54285609) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate
PubChem CID54285609
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Namemethyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate
SMILESCCOCC(=O)C(=Cc1ccccc1SC)C(=O)OC
InChIInChI=1S/C15H18O4S/c1-4-19-10-13(16)12(15(17)18-2)9-11-7-5-6-8-14(11)20-3/h5-9H,4,10H2,1-3H3
InChIKeyRTWHASCAUCXONZ-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
CID 101336963
ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate
CID 54475293
methyl (2Z)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
CID 69267968
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate
CID 14145191
dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate
CID 102157207
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207
dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate?
The IUPAC name of methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate (CID 54285609) is methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate is CCOCC(=O)C(=Cc1ccccc1SC)C(=O)OC.
What is the InChIKey of methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate?
The InChIKey is RTWHASCAUCXONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-4-19-10-13(16)12(15(17)18-2)9-11-7-5-6-8-14(11)20-3/h5-9H,4,10H2,1-3H3.
What are the key properties of methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate?
methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate has a molecular weight of 294.37 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethoxy-2-[(2-methylsulfanylphenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 54285609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).