2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl benzoate

Systemtic Name: 2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl benzoate Openeye Name: 2-(7-hexyl-2,2,4,4-tetramethyl-thiochroman-6-yl)ethynyl benzoate CAS Name: benzoic acid 2-(7-hexyl-2,2,4,4-tetramethyl-3H-1-benzothiopyran-6-yl)ethynyl ester IUPAC Name: 2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl benzoate Traditional Name: benzoic acid 2-(7-hexyl-2,2,4,4-tetramethyl-thiochroman-6-yl)ethynyl ester Formula: C28H34O2S MolecularWeight: 434.63336

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#COC(=O)C3=CC=CC=C3)C(CC(S2)(C)C)(C)C

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#COC(=O)C3=CC=CC=C3)C(CC(S2)(C)C)(C)C

InChI

InChI=1S/C28H34O2S/c1-6-7-8-10-15-22-19-25-24(27(2,3)20-28(4,5)31-25)18-23(22)16-17-30-26(29)21-13-11-9-12-14-21/h9,11-14,18-19H,6-8,10,15,20H2,1-5H3