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

Systemtic Name: ethyl 4-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate Openeye Name: ethyl 4-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]benzoate CAS Name: 4-[2-(7-hexyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate Traditional Name: 4-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]benzoic acid ethyl ester Formula: C28H34O2S MolecularWeight: 434.63336

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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