diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate

C16H18O5S — CID 54733807

IUPACdiethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate
SMILESCCOC(=O)/C(O)=C/C=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/h5-11,17H,3-4H2,1-2H3/b13-10-,14-11+
InChIKeySIKJUMSIIZVHDS-FXYWYECCSA-N
MW322.38 g/mol
LogP3.23
Rot. Bonds7

About diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate

diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate (PubChem CID 54733807) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate
PubChem CID54733807
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Namediethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate
SMILESCCOC(=O)/C(O)=C/C=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/h5-11,17H,3-4H2,1-2H3/b13-10-,14-11+
InChIKeySIKJUMSIIZVHDS-FXYWYECCSA-N
XLogP3.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate?
The IUPAC name of diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate (CID 54733807) is diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate.
What is the SMILES notation for diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate?
The canonical SMILES for diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate is CCOC(=O)/C(O)=C/C=C(/Sc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate?
The InChIKey is SIKJUMSIIZVHDS-FXYWYECCSA-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/h5-11,17H,3-4H2,1-2H3/b13-10-,14-11+.
What are the key properties of diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate?
diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate has a molecular weight of 322.38 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate is sourced from PubChem (CID 54733807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).