ethyl 2-cyano-6-sulfanylnonadec-2-enoate

C22H39NO2S — CID 57138191

IUPACethyl 2-cyano-6-sulfanylnonadec-2-enoate
SMILESCCCCCCCCCCCCCC(S)CCC=C(C#N)C(=O)OCC
InChIInChI=1S/C22H39NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-17-21(26)18-15-16-20(19-23)22(24)25-4-2/h16,21,26H,3-15,17-18H2,1-2H3
InChIKeyWJFHCXNDPFNANX-UHFFFAOYSA-N
MW381.63 g/mol
LogP6.78
Rot. Bonds17

About ethyl 2-cyano-6-sulfanylnonadec-2-enoate

ethyl 2-cyano-6-sulfanylnonadec-2-enoate (PubChem CID 57138191) has the molecular formula C22H39NO2S and a molecular weight of 381.63 g/mol. Its IUPAC name is ethyl 2-cyano-6-sulfanylnonadec-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-sulfanylnonadec-2-enoate
PubChem CID57138191
Molecular FormulaC22H39NO2S
Molecular Weight381.63 g/mol
Exact Mass381.27
IUPAC Nameethyl 2-cyano-6-sulfanylnonadec-2-enoate
SMILESCCCCCCCCCCCCCC(S)CCC=C(C#N)C(=O)OCC
InChIInChI=1S/C22H39NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-17-21(26)18-15-16-20(19-23)22(24)25-4-2/h16,21,26H,3-15,17-18H2,1-2H3
InChIKeyWJFHCXNDPFNANX-UHFFFAOYSA-N
XLogP6.78
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.63
LogP ≤ 56.78
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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ethyl (Z)-3-butylsulfanyl-2-cyanoprop-2-enoate
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dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate
CID 3037544
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-sulfanylnonadec-2-enoate?
The IUPAC name of ethyl 2-cyano-6-sulfanylnonadec-2-enoate (CID 57138191) is ethyl 2-cyano-6-sulfanylnonadec-2-enoate.
What is the SMILES notation for ethyl 2-cyano-6-sulfanylnonadec-2-enoate?
The canonical SMILES for ethyl 2-cyano-6-sulfanylnonadec-2-enoate is CCCCCCCCCCCCCC(S)CCC=C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-6-sulfanylnonadec-2-enoate?
The InChIKey is WJFHCXNDPFNANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-17-21(26)18-15-16-20(19-23)22(24)25-4-2/h16,21,26H,3-15,17-18H2,1-2H3.
What are the key properties of ethyl 2-cyano-6-sulfanylnonadec-2-enoate?
ethyl 2-cyano-6-sulfanylnonadec-2-enoate has a molecular weight of 381.63 g/mol, XLogP of 6.78, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6-sulfanylnonadec-2-enoate is sourced from PubChem (CID 57138191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).