[3-(4,4-dimethyl-2,3-dihydrothiochromen-5-yl)-3-oxidanyl-prop-1-ynyl] benzoate

Systemtic Name: [3-(4,4-dimethyl-2,3-dihydrothiochromen-5-yl)-3-oxidanyl-prop-1-ynyl] benzoate Openeye Name: [3-(4,4-dimethylthiochroman-5-yl)-3-hydroxy-prop-1-ynyl] benzoate CAS Name: benzoic acid [3-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-5-yl)-3-hydroxyprop-1-ynyl] ester IUPAC Name: [3-(4,4-dimethyl-2,3-dihydrothiochromen-5-yl)-3-hydroxyprop-1-ynyl] benzoate Traditional Name: benzoic acid [3-(4,4-dimethylthiochroman-5-yl)-3-hydroxy-prop-1-ynyl] ester Formula: C21H20O3S MolecularWeight: 352.4467

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCSC2=CC=CC(=C21)C(C#COC(=O)C3=CC=CC=C3)O)C

Isomeric SMILES

CC1(CCSC2=CC=CC(=C21)C(C#COC(=O)C3=CC=CC=C3)O)C

InChI

InChI=1S/C21H20O3S/c1-21(2)12-14-25-18-10-6-9-16(19(18)21)17(22)11-13-24-20(23)15-7-4-3-5-8-15/h3-10,17,22H,12,14H2,1-2H3