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

Systemtic Name: 2-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]ethanoic acid Openeye Name: 2-[6-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyridazin-3-yl]acetic acid CAS Name: 2-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-3-pyridazinyl]acetic acid IUPAC Name: 2-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid Traditional Name: 2-[6-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyridazin-3-yl]acetic acid Formula: C25H30N2O2S MolecularWeight: 422.5829

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H30N2O2S/c1-4-5-6-7-8-18-16-23-22(25(2,3)13-14-30-23)15-19(18)9-10-20-11-12-21(27-26-20)17-24(28)29/h11-12,15-16H,4-8,13-14,17H2,1-3H3,(H,28,29)