4-[2-(phenylmethylsulfanyl)octylamino]benzoic acid

Systemtic Name: 4-[2-(phenylmethylsulfanyl)octylamino]benzoic acid Openeye Name: 4-(2-benzylsulfanyloctylamino)benzoic acid CAS Name: 4-[2-(phenylmethylthio)octylamino]benzoic acid IUPAC Name: 4-(2-benzylsulfanyloctylamino)benzoic acid Traditional Name: 4-[2-(benzylthio)octylamino]benzoic acid Formula: C22H29NO2S MolecularWeight: 371.53616

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CNC1=CC=C(C=C1)C(=O)O)SCC2=CC=CC=C2

Isomeric SMILES

CCCCCCC(CNC1=CC=C(C=C1)C(=O)O)SCC2=CC=CC=C2

InChI

InChI=1S/C22H29NO2S/c1-2-3-4-8-11-21(26-17-18-9-6-5-7-10-18)16-23-20-14-12-19(13-15-20)22(24)25/h5-7,9-10,12-15,21,23H,2-4,8,11,16-17H2,1H3,(H,24,25)