diethyl 2-(phenylsulfanylmethylidene)propanedioate

C14H16O4S — CID 11208259

IUPACdiethyl 2-(phenylsulfanylmethylidene)propanedioate
SMILESCCOC(=O)C(=CSc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H16O4S/c1-3-17-13(15)12(14(16)18-4-2)10-19-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKeyPEMONXFRJIYEET-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.79
Rot. Bonds6

About diethyl 2-(phenylsulfanylmethylidene)propanedioate

diethyl 2-(phenylsulfanylmethylidene)propanedioate (PubChem CID 11208259) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is diethyl 2-(phenylsulfanylmethylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(phenylsulfanylmethylidene)propanedioate
PubChem CID11208259
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Namediethyl 2-(phenylsulfanylmethylidene)propanedioate
SMILESCCOC(=O)C(=CSc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H16O4S/c1-3-17-13(15)12(14(16)18-4-2)10-19-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKeyPEMONXFRJIYEET-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.79
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

ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
[(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene
CID 171377893
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate
CID 10969566
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
CID 69128190
diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
diethyl 2-(1-phenylethenyl)pent-2-enedioate
CID 71383381
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(phenylsulfanylmethylidene)propanedioate?
The IUPAC name of diethyl 2-(phenylsulfanylmethylidene)propanedioate (CID 11208259) is diethyl 2-(phenylsulfanylmethylidene)propanedioate.
What is the SMILES notation for diethyl 2-(phenylsulfanylmethylidene)propanedioate?
The canonical SMILES for diethyl 2-(phenylsulfanylmethylidene)propanedioate is CCOC(=O)C(=CSc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(phenylsulfanylmethylidene)propanedioate?
The InChIKey is PEMONXFRJIYEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-3-17-13(15)12(14(16)18-4-2)10-19-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(phenylsulfanylmethylidene)propanedioate?
diethyl 2-(phenylsulfanylmethylidene)propanedioate has a molecular weight of 280.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(phenylsulfanylmethylidene)propanedioate is sourced from PubChem (CID 11208259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).