ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate

C14H13NO3S — CID 88607716

IUPACethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)C(O)=CC=C(C#N)Sc1ccccc1
InChIInChI=1S/C14H13NO3S/c1-2-18-14(17)13(16)9-8-12(10-15)19-11-6-4-3-5-7-11/h3-9,16H,2H2,1H3
InChIKeyNDGYOGQSUQLANH-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.19
Rot. Bonds5

About ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate

ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate (PubChem CID 88607716) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate
PubChem CID88607716
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Nameethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)C(O)=CC=C(C#N)Sc1ccccc1
InChIInChI=1S/C14H13NO3S/c1-2-18-14(17)13(16)9-8-12(10-15)19-11-6-4-3-5-7-11/h3-9,16H,2H2,1H3
InChIKeyNDGYOGQSUQLANH-UHFFFAOYSA-N
XLogP3.19
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate (CID 88607716) is ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate is CCOC(=O)C(O)=CC=C(C#N)Sc1ccccc1.
What is the InChIKey of ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate?
The InChIKey is NDGYOGQSUQLANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-2-18-14(17)13(16)9-8-12(10-15)19-11-6-4-3-5-7-11/h3-9,16H,2H2,1H3.
What are the key properties of ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate?
ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate has a molecular weight of 275.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate is sourced from PubChem (CID 88607716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).