prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate

C19H18O3S — CID 102259707

IUPACprop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3S/c1-3-14-22-19(21)18(15(2)20)23(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h3-13H,1,14H2,2H3
InChIKeyUPKAFESCGJAHOD-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.86
Rot. Bonds6

About prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate

prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate (PubChem CID 102259707) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate
PubChem CID102259707
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Nameprop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3S/c1-3-14-22-19(21)18(15(2)20)23(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h3-13H,1,14H2,2H3
InChIKeyUPKAFESCGJAHOD-UHFFFAOYSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.86
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 123980908
prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
CID 70607922
prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene
CID 68553077
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CID 174791645
benzene-1,2-diol;bis(prop-2-enyl) carbonate
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bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
[(E)-2-prop-2-enoxyprop-1-enyl]benzene
CID 67861596
2-prop-2-enoxyprop-1-enylbenzene
CID 54107703
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate
CID 139918601
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CID 174813743
prop-2-enyl (2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoate
CID 11079127

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate?
The IUPAC name of prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate (CID 102259707) is prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate is C=CCOC(=O)C(C(C)=O)=S(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate?
The InChIKey is UPKAFESCGJAHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-3-14-22-19(21)18(15(2)20)23(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h3-13H,1,14H2,2H3.
What are the key properties of prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate?
prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate has a molecular weight of 326.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate is sourced from PubChem (CID 102259707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).