4-[2-[[(2-oxidanyl-3-phenylsulfanyl-propyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid

Systemtic Name: 4-[2-[[(2-oxidanyl-3-phenylsulfanyl-propyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid Openeye Name: 4-[2-[[(2-hydroxy-3-phenylsulfanyl-propyl)amino]methyl]chroman-6-yl]benzoic acid CAS Name: 4-[2-[[[2-hydroxy-3-(phenylthio)propyl]amino]methyl]-3,4-dihydro-2H-1-benzopyran-6-yl]benzoic acid IUPAC Name: 4-[2-[[(2-hydroxy-3-phenylsulfanylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid Traditional Name: 4-[2-[[[2-hydroxy-3-(phenylthio)propyl]amino]methyl]chroman-6-yl]benzoic acid Formula: C26H27NO4S MolecularWeight: 449.56188

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)O)OC1CNCC(CSC4=CC=CC=C4)O

Isomeric SMILES

C1CC2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)O)OC1CNCC(CSC4=CC=CC=C4)O

InChI

InChI=1S/C26H27NO4S/c28-22(17-32-24-4-2-1-3-5-24)15-27-16-23-12-10-21-14-20(11-13-25(21)31-23)18-6-8-19(9-7-18)26(29)30/h1-9,11,13-14,22-23,27-28H,10,12,15-17H2,(H,29,30)