[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridin-3-yl] ethanoate

Systemtic Name: [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridin-3-yl] ethanoate Openeye Name: [6-[2-(4,4-diethyl-7-hexyl-thiochroman-6-yl)ethynyl]-3-pyridyl] acetate CAS Name: acetic acid [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-3-pyridinyl] ester IUPAC Name: [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridin-3-yl] acetate Traditional Name: acetic acid [6-[2-(4,4-diethyl-7-hexyl-thiochroman-6-yl)ethynyl]-3-pyridyl] ester Formula: C28H35NO2S MolecularWeight: 449.648

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#CC3=NC=C(C=C3)OC(=O)C)C(CCS2)(CC)CC

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#CC3=NC=C(C=C3)OC(=O)C)C(CCS2)(CC)CC

InChI

InChI=1S/C28H35NO2S/c1-5-8-9-10-11-22-19-27-26(28(6-2,7-3)16-17-32-27)18-23(22)12-13-24-14-15-25(20-29-24)31-21(4)30/h14-15,18-20H,5-11,16-17H2,1-4H3