ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate

C22H39NO2S — CID 58713892

IUPACethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate
SMILESCCCCCCCCCCCCCCCCS/C=C(/C#N)C(=O)OCC
InChIInChI=1S/C22H39NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20-21(19-23)22(24)25-4-2/h20H,3-18H2,1-2H3/b21-20-
InChIKeyFKQVWGDJNLLISS-MRCUWXFGSA-N
MW381.63 g/mol
LogP7.17
Rot. Bonds18

About ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate

ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate (PubChem CID 58713892) has the molecular formula C22H39NO2S and a molecular weight of 381.63 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate
PubChem CID58713892
Molecular FormulaC22H39NO2S
Molecular Weight381.63 g/mol
Exact Mass381.27
IUPAC Nameethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate
SMILESCCCCCCCCCCCCCCCCS/C=C(/C#N)C(=O)OCC
InChIInChI=1S/C22H39NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20-21(19-23)22(24)25-4-2/h20H,3-18H2,1-2H3/b21-20-
InChIKeyFKQVWGDJNLLISS-MRCUWXFGSA-N
XLogP7.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.63
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_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 ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate (CID 58713892) is ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate is CCCCCCCCCCCCCCCCS/C=C(/C#N)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate?
The InChIKey is FKQVWGDJNLLISS-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H39NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20-21(19-23)22(24)25-4-2/h20H,3-18H2,1-2H3/b21-20-.
What are the key properties of ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate?
ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate has a molecular weight of 381.63 g/mol, XLogP of 7.17, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate is sourced from PubChem (CID 58713892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).