ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate

C13H14O3S — CID 14373064

IUPACethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C\O)Sc1ccccc1
InChIInChI=1S/C13H14O3S/c1-2-16-13(15)12(9-6-10-14)17-11-7-4-3-5-8-11/h3-10,14H,2H2,1H3/b10-6+,12-9+
InChIKeyBANQIPKGJUAWGD-KOOBJXAQSA-N
MW250.32 g/mol
LogP3.30
Rot. Bonds5

About ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate

ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate (PubChem CID 14373064) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
PubChem CID14373064
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Nameethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C\O)Sc1ccccc1
InChIInChI=1S/C13H14O3S/c1-2-16-13(15)12(9-6-10-14)17-11-7-4-3-5-8-11/h3-10,14H,2H2,1H3/b10-6+,12-9+
InChIKeyBANQIPKGJUAWGD-KOOBJXAQSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate (CID 14373064) is ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate is CCOC(=O)/C(=C\C=C\O)Sc1ccccc1.
What is the InChIKey of ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate?
The InChIKey is BANQIPKGJUAWGD-KOOBJXAQSA-N. The full InChI is InChI=1S/C13H14O3S/c1-2-16-13(15)12(9-6-10-14)17-11-7-4-3-5-8-11/h3-10,14H,2H2,1H3/b10-6+,12-9+.
What are the key properties of ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate?
ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate has a molecular weight of 250.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate is sourced from PubChem (CID 14373064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).