2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanoate

Systemtic Name: 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanoate Openeye Name: 2-[5-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyrazin-2-yl]acetate CAS Name: 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrazinyl]acetate IUPAC Name: 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate Traditional Name: 2-[5-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyrazin-2-yl]acetate Formula: C25H29N2O2S- MolecularWeight: 421.57496

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#CC3=CN=C(C=N3)CC(=O)[O-])C(CCS2)(C)C

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#CC3=CN=C(C=N3)CC(=O)[O-])C(CCS2)(C)C

InChI

InChI=1S/C25H30N2O2S/c1-4-5-6-7-8-18-14-23-22(25(2,3)11-12-30-23)13-19(18)9-10-20-16-27-21(17-26-20)15-24(28)29/h13-14,16-17H,4-8,11-12,15H2,1-3H3,(H,28,29)/p-1