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

Systemtic Name: [5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate Openeye Name: [5-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyrazin-2-yl] butanoate CAS Name: butanoic acid [5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrazinyl] ester IUPAC Name: [5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate Traditional Name: butyric acid [5-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyrazin-2-yl] ester Formula: C27H34N2O2S MolecularWeight: 450.63606

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#CC3=CN=C(C=N3)OC(=O)CCC)C(CCS2)(C)C

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#CC3=CN=C(C=N3)OC(=O)CCC)C(CCS2)(C)C

InChI

InChI=1S/C27H34N2O2S/c1-5-7-8-9-11-20-17-24-23(27(3,4)14-15-32-24)16-21(20)12-13-22-18-29-25(19-28-22)31-26(30)10-6-2/h16-19H,5-11,14-15H2,1-4H3