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

Systemtic Name: ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate Openeye Name: ethyl 5-[3-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]phenyl]pentanoate CAS Name: 5-[3-[2-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]phenyl]pentanoic acid ethyl ester IUPAC Name: ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate Traditional Name: 5-[3-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]phenyl]valeric acid ethyl ester Formula: C26H30O2S MolecularWeight: 406.5802

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCCC1=CC=CC(=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C

Isomeric SMILES

CCOC(=O)CCCCC1=CC=CC(=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C

InChI

InChI=1S/C26H30O2S/c1-4-28-25(27)11-6-5-8-20-9-7-10-21(18-20)12-13-22-14-15-24-23(19-22)26(2,3)16-17-29-24/h7,9-10,14-15,18-19H,4-6,8,11,16-17H2,1-3H3