2-ethylhexyl 3-[4-(2-phenylethynyl)phenyl]sulfanylpropanoate

Systemtic Name: 2-ethylhexyl 3-[4-(2-phenylethynyl)phenyl]sulfanylpropanoate Openeye Name: 2-ethylhexyl 3-[4-(2-phenylethynyl)phenyl]sulfanylpropanoate CAS Name: 3-[[4-(2-phenylethynyl)phenyl]thio]propanoic acid 2-ethylhexyl ester IUPAC Name: 2-ethylhexyl 3-[4-(2-phenylethynyl)phenyl]sulfanylpropanoate Traditional Name: 3-[[4-(2-phenylethynyl)phenyl]thio]propionic acid 2-ethylhexyl ester Formula: C25H30O2S MolecularWeight: 394.5695

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)COC(=O)CCSC1=CC=C(C=C1)C#CC2=CC=CC=C2

Isomeric SMILES

CCCCC(CC)COC(=O)CCSC1=CC=C(C=C1)C#CC2=CC=CC=C2

InChI

InChI=1S/C25H30O2S/c1-3-5-9-21(4-2)20-27-25(26)18-19-28-24-16-14-23(15-17-24)13-12-22-10-7-6-8-11-22/h6-8,10-11,14-17,21H,3-5,9,18-20H2,1-2H3