diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate

C18H22O5S — CID 54305855

IUPACdiethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate
SMILESCCOC(=O)C(=O)CC=C(SCCc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H22O5S/c1-3-22-17(20)15(19)10-11-16(18(21)23-4-2)24-13-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12-13H2,1-2H3
InChIKeySHKXRJDYIOKMIN-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.93
Rot. Bonds10

About diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate

diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate (PubChem CID 54305855) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate.

Molecular Properties

Compound Namediethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate
PubChem CID54305855
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Namediethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate
SMILESCCOC(=O)C(=O)CC=C(SCCc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H22O5S/c1-3-22-17(20)15(19)10-11-16(18(21)23-4-2)24-13-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12-13H2,1-2H3
InChIKeySHKXRJDYIOKMIN-UHFFFAOYSA-N
XLogP2.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate?
The IUPAC name of diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate (CID 54305855) is diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate.
What is the SMILES notation for diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate?
The canonical SMILES for diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate is CCOC(=O)C(=O)CC=C(SCCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate?
The InChIKey is SHKXRJDYIOKMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-3-22-17(20)15(19)10-11-16(18(21)23-4-2)24-13-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12-13H2,1-2H3.
What are the key properties of diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate?
diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate has a molecular weight of 350.44 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate is sourced from PubChem (CID 54305855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).