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

Systemtic Name: [6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridin-3-yl] butanoate Openeye Name: [6-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]-3-pyridyl] butanoate CAS Name: butanoic acid [6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-3-pyridinyl] ester IUPAC Name: [6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridin-3-yl] butanoate Traditional Name: butyric acid [6-[2-(7-hexyl-4,4-dimethyl-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)CCC)C(CCS2)(C)C

Isomeric SMILES

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

InChI

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