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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCSC2=CC=CC(=C21)C(C#CC3=CC=C(C=C3)C(=O)O)O)C

Isomeric SMILES

CC1(CCSC2=CC=CC(=C21)C(C#CC3=CC=C(C=C3)C(=O)O)O)C

InChI

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