[3-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)-3-oxidanyl-prop-1-ynyl] benzoate

Systemtic Name: [3-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)-3-oxidanyl-prop-1-ynyl] benzoate Openeye Name: [3-(4,4-dimethylthiochroman-7-yl)-3-hydroxy-prop-1-ynyl] benzoate CAS Name: benzoic acid [3-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-7-yl)-3-hydroxyprop-1-ynyl] ester IUPAC Name: [3-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)-3-hydroxyprop-1-ynyl] benzoate Traditional Name: benzoic acid [3-(4,4-dimethylthiochroman-7-yl)-3-hydroxy-prop-1-ynyl] ester Formula: C21H20O3S MolecularWeight: 352.4467

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCSC2=C1C=CC(=C2)C(C#COC(=O)C3=CC=CC=C3)O)C

Isomeric SMILES

CC1(CCSC2=C1C=CC(=C2)C(C#COC(=O)C3=CC=CC=C3)O)C

InChI

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