4-[2-(4-ethyl-2,2-dimethyl-thiochromen-6-yl)ethynyl]benzoic acid

Systemtic Name: 4-[2-(4-ethyl-2,2-dimethyl-thiochromen-6-yl)ethynyl]benzoic acid Openeye Name: 4-[2-(4-ethyl-2,2-dimethyl-thiochromen-6-yl)ethynyl]benzoic acid CAS Name: 4-[2-(4-ethyl-2,2-dimethyl-1-benzothiopyran-6-yl)ethynyl]benzoic acid IUPAC Name: 4-[2-(4-ethyl-2,2-dimethylthiochromen-6-yl)ethynyl]benzoic acid Traditional Name: 4-[2-(4-ethyl-2,2-dimethyl-thiochromen-6-yl)ethynyl]benzoic acid Formula: C22H20O2S MolecularWeight: 348.458

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(SC2=C1C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O)(C)C

Isomeric SMILES

CCC1=CC(SC2=C1C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O)(C)C

InChI

InChI=1S/C22H20O2S/c1-4-17-14-22(2,3)25-20-12-9-16(13-19(17)20)6-5-15-7-10-18(11-8-15)21(23)24/h7-14H,4H2,1-3H3,(H,23,24)