dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate

C16H18O5S — CID 25191288

IUPACdimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CC(=O)Sc1ccccc1)C(=O)OC
InChIInChI=1S/C16H18O5S/c1-20-15(18)13(16(19)21-2)10-6-7-11-14(17)22-12-8-4-3-5-9-12/h3-9,13H,10-11H2,1-2H3/b7-6+
InChIKeyCJFRJCPZKXEFAR-VOTSOKGWSA-N
MW322.38 g/mol
LogP2.60
Rot. Bonds7

About dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate

dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate (PubChem CID 25191288) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate
PubChem CID25191288
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Namedimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CC(=O)Sc1ccccc1)C(=O)OC
InChIInChI=1S/C16H18O5S/c1-20-15(18)13(16(19)21-2)10-6-7-11-14(17)22-12-8-4-3-5-9-12/h3-9,13H,10-11H2,1-2H3/b7-6+
InChIKeyCJFRJCPZKXEFAR-VOTSOKGWSA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Dimethyl 2-phenylsulfanylpropanedioate
CID 10868400
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(2-bromoallyl)propanedioate
CID 394473
Ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 10355041
Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 134832635
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
Diethyl (1-phenylthio-2-cyanoethyl)propandioic acid
CID 15320669

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate (CID 25191288) is dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate is COC(=O)C(C/C=C/CC(=O)Sc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate?
The InChIKey is CJFRJCPZKXEFAR-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18O5S/c1-20-15(18)13(16(19)21-2)10-6-7-11-14(17)22-12-8-4-3-5-9-12/h3-9,13H,10-11H2,1-2H3/b7-6+.
What are the key properties of dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate?
dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate has a molecular weight of 322.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate is sourced from PubChem (CID 25191288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).