methyl 3-[(E)-1-(3-cyanophenyl)pentadec-3-en-2-yl]sulfanylpropanoate

Systemtic Name: methyl 3-[(E)-1-(3-cyanophenyl)pentadec-3-en-2-yl]sulfanylpropanoate Openeye Name: methyl 3-[(E)-1-[(3-cyanophenyl)methyl]tetradec-2-enyl]sulfanylpropanoate CAS Name: 3-[[(E)-1-(3-cyanophenyl)pentadec-3-en-2-yl]thio]propanoic acid methyl ester IUPAC Name: methyl 3-[(E)-1-(3-cyanophenyl)pentadec-3-en-2-yl]sulfanylpropanoate Traditional Name: 3-[[(E)-1-(3-cyanobenzyl)tetradec-2-enyl]thio]propionic acid methyl ester Formula: C26H39NO2S MolecularWeight: 429.65836

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC=CC(CC1=CC=CC(=C1)C#N)SCCC(=O)OC

Isomeric SMILES

CCCCCCCCCCC/C=C/C(CC1=CC=CC(=C1)C#N)SCCC(=O)OC

InChI

InChI=1S/C26H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-17-25(30-19-18-26(28)29-2)21-23-15-14-16-24(20-23)22-27/h13-17,20,25H,3-12,18-19,21H2,1-2H3/b17-13+