ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate

Systemtic Name: ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate Openeye Name: ethyl 4-[2-(4,4-dibutylthiochroman-6-yl)ethynyl]benzoate CAS Name: 4-[2-(4,4-dibutyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate Traditional Name: 4-[2-(4,4-dibutylthiochroman-6-yl)ethynyl]benzoic acid ethyl ester Formula: C28H34O2S MolecularWeight: 434.63336

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(CCSC2=C1C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)OCC)CCCC

Isomeric SMILES

CCCCC1(CCSC2=C1C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)OCC)CCCC

InChI

InChI=1S/C28H34O2S/c1-4-7-17-28(18-8-5-2)19-20-31-26-16-13-23(21-25(26)28)10-9-22-11-14-24(15-12-22)27(29)30-6-3/h11-16,21H,4-8,17-20H2,1-3H3