3,3-dimethyl-7-[2-(4-methylsulfanylphenyl)ethynyl]-2,4-dihydro-1,5-benzodioxepine

Systemtic Name: 3,3-dimethyl-7-[2-(4-methylsulfanylphenyl)ethynyl]-2,4-dihydro-1,5-benzodioxepine Openeye Name: 3,3-dimethyl-7-[2-(4-methylsulfanylphenyl)ethynyl]-2,4-dihydro-1,5-benzodioxepine CAS Name: 3,3-dimethyl-7-[2-[4-(methylthio)phenyl]ethynyl]-2,4-dihydro-1,5-benzodioxepin IUPAC Name: 3,3-dimethyl-7-[2-(4-methylsulfanylphenyl)ethynyl]-2,4-dihydro-1,5-benzodioxepine Traditional Name: 3,3-dimethyl-7-[2-[4-(methylthio)phenyl]ethynyl]-2,4-dihydro-1,5-benzodioxepin Formula: C20H20O2S MolecularWeight: 324.4366

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Descriptors Computed from Structure

Canonical SMILES:

CC1(COC2=C(C=C(C=C2)C#CC3=CC=C(C=C3)SC)OC1)C

Isomeric SMILES

CC1(COC2=C(C=C(C=C2)C#CC3=CC=C(C=C3)SC)OC1)C

InChI

InChI=1S/C20H20O2S/c1-20(2)13-21-18-11-8-16(12-19(18)22-14-20)5-4-15-6-9-17(23-3)10-7-15/h6-12H,13-14H2,1-3H3