4-[(3-methylphenyl)amino]-3-(octylsulfanylmethyl)-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[(3-methylphenyl)amino]-3-(octylsulfanylmethyl)-4-oxidanylidene-butanoic acid Openeye Name: 4-(3-methylanilino)-3-(octylsulfanylmethyl)-4-oxo-butanoic acid CAS Name: 4-(3-methylanilino)-3-[(octylthio)methyl]-4-oxobutanoic acid IUPAC Name: 4-(3-methylanilino)-3-(octylsulfanylmethyl)-4-oxobutanoic acid Traditional Name: 4-keto-4-(m-toluidino)-3-[(octylthio)methyl]butyric acid Formula: C20H31NO3S MolecularWeight: 365.53004

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSCC(CC(=O)O)C(=O)NC1=CC=CC(=C1)C

Isomeric SMILES

CCCCCCCCSCC(CC(=O)O)C(=O)NC1=CC=CC(=C1)C

InChI

InChI=1S/C20H31NO3S/c1-3-4-5-6-7-8-12-25-15-17(14-19(22)23)20(24)21-18-11-9-10-16(2)13-18/h9-11,13,17H,3-8,12,14-15H2,1-2H3,(H,21,24)(H,22,23)