methyl 4-[3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-oxidanyl-prop-1-ynyl]benzoate

Systemtic Name: methyl 4-[3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-oxidanyl-prop-1-ynyl]benzoate Openeye Name: methyl 4-[3-(4,4-dimethylthiochroman-6-yl)-3-hydroxy-prop-1-ynyl]benzoate CAS Name: 4-[3-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)-3-hydroxyprop-1-ynyl]benzoic acid methyl ester IUPAC Name: methyl 4-[3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyprop-1-ynyl]benzoate Traditional Name: 4-[3-(4,4-dimethylthiochroman-6-yl)-3-hydroxy-prop-1-ynyl]benzoic acid methyl ester Formula: C22H22O3S MolecularWeight: 366.47328

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCSC2=C1C=C(C=C2)C(C#CC3=CC=C(C=C3)C(=O)OC)O)C

Isomeric SMILES

CC1(CCSC2=C1C=C(C=C2)C(C#CC3=CC=C(C=C3)C(=O)OC)O)C

InChI

InChI=1S/C22H22O3S/c1-22(2)12-13-26-20-11-9-17(14-18(20)22)19(23)10-6-15-4-7-16(8-5-15)21(24)25-3/h4-5,7-9,11,14,19,23H,12-13H2,1-3H3