diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate

C16H18O5S — CID 54365660

IUPACdiethyl 5-oxo-2-phenylsulfanylhex-2-enedioate
SMILESCCOC(=O)C(=O)CC=C(Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H18O5S/c1-3-20-15(18)13(17)10-11-14(16(19)21-4-2)22-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyUPPAUEJOCQHKHM-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.75
Rot. Bonds8

About diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate

diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate (PubChem CID 54365660) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate.

Molecular Properties

Compound Namediethyl 5-oxo-2-phenylsulfanylhex-2-enedioate
PubChem CID54365660
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Namediethyl 5-oxo-2-phenylsulfanylhex-2-enedioate
SMILESCCOC(=O)C(=O)CC=C(Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H18O5S/c1-3-20-15(18)13(17)10-11-14(16(19)21-4-2)22-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyUPPAUEJOCQHKHM-UHFFFAOYSA-N
XLogP2.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
The IUPAC name of diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate (CID 54365660) is diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate.
What is the SMILES notation for diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
The canonical SMILES for diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate is CCOC(=O)C(=O)CC=C(Sc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
The InChIKey is UPPAUEJOCQHKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5S/c1-3-20-15(18)13(17)10-11-14(16(19)21-4-2)22-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate has a molecular weight of 322.38 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-oxo-2-phenylsulfanylhex-2-enedioate is sourced from PubChem (CID 54365660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).