ethyl 5-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate

Systemtic Name: ethyl 5-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate Openeye Name: ethyl 5-[4-[2-(4,4-diethyl-7-methyl-thiochroman-6-yl)ethynyl]phenyl]pentanoate CAS Name: 5-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]phenyl]pentanoic acid ethyl ester IUPAC Name: ethyl 5-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate Traditional Name: 5-[4-[2-(4,4-diethyl-7-methyl-thiochroman-6-yl)ethynyl]phenyl]valeric acid ethyl ester Formula: C29H36O2S MolecularWeight: 448.65994

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCSC2=C1C=C(C(=C2)C)C#CC3=CC=C(C=C3)CCCCC(=O)OCC)CC

Isomeric SMILES

CCC1(CCSC2=C1C=C(C(=C2)C)C#CC3=CC=C(C=C3)CCCCC(=O)OCC)CC

InChI

InChI=1S/C29H36O2S/c1-5-29(6-2)18-19-32-27-20-22(4)25(21-26(27)29)17-16-24-14-12-23(13-15-24)10-8-9-11-28(30)31-7-3/h12-15,20-21H,5-11,18-19H2,1-4H3