3-[(3,4-dichlorophenyl)sulfanylmethyl]-4-(dipentylamino)-4-oxidanylidene-butanoic acid

Systemtic Name: 3-[(3,4-dichlorophenyl)sulfanylmethyl]-4-(dipentylamino)-4-oxidanylidene-butanoic acid Openeye Name: 3-[(3,4-dichlorophenyl)sulfanylmethyl]-4-(dipentylamino)-4-oxo-butanoic acid CAS Name: 3-[[(3,4-dichlorophenyl)thio]methyl]-4-(dipentylamino)-4-oxobutanoic acid IUPAC Name: 3-[(3,4-dichlorophenyl)sulfanylmethyl]-4-(dipentylamino)-4-oxobutanoic acid Traditional Name: 4-(diamylamino)-3-[[(3,4-dichlorophenyl)thio]methyl]-4-keto-butyric acid Formula: C21H31Cl2NO3S MolecularWeight: 448.44674

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN(CCCCC)C(=O)C(CC(=O)O)CSC1=CC(=C(C=C1)Cl)Cl

Isomeric SMILES

CCCCCN(CCCCC)C(=O)C(CC(=O)O)CSC1=CC(=C(C=C1)Cl)Cl

InChI

InChI=1S/C21H31Cl2NO3S/c1-3-5-7-11-24(12-8-6-4-2)21(27)16(13-20(25)26)15-28-17-9-10-18(22)19(23)14-17/h9-10,14,16H,3-8,11-13,15H2,1-2H3,(H,25,26)