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

Systemtic Name: 2-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridin-3-yl]ethanoic acid Openeye Name: 2-[6-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]-3-pyridyl]acetic acid CAS Name: 2-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-3-pyridinyl]acetic acid IUPAC Name: 2-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridin-3-yl]acetic acid Traditional Name: 2-[6-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]-3-pyridyl]acetic acid Formula: C26H31NO2S MolecularWeight: 421.59484

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H31NO2S/c1-4-5-6-7-8-20-17-24-23(26(2,3)13-14-30-24)16-21(20)10-12-22-11-9-19(18-27-22)15-25(28)29/h9,11,16-18H,4-8,13-15H2,1-3H3,(H,28,29)