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

Systemtic Name: ethyl 5-[2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate Openeye Name: ethyl 5-[2-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]phenyl]pentanoate CAS Name: 5-[2-[2-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]phenyl]pentanoic acid ethyl ester IUPAC Name: ethyl 5-[2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate Traditional Name: 5-[2-[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=C1C#CC2=CC3=C(C=C2)SCCC3(C)C

Isomeric SMILES

CCOC(=O)CCCCC1=CC=CC=C1C#CC2=CC3=C(C=C2)SCCC3(C)C

InChI

InChI=1S/C26H30O2S/c1-4-28-25(27)12-8-7-10-21-9-5-6-11-22(21)15-13-20-14-16-24-23(19-20)26(2,3)17-18-29-24/h5-6,9,11,14,16,19H,4,7-8,10,12,17-18H2,1-3H3