methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentyl]carbothioylamino]propanoate

Systemtic Name: methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentyl]carbothioylamino]propanoate Openeye Name: methyl 2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-(p-tolyl)propanoate CAS Name: 3-(4-methylphenyl)-2-[[[1-(4-methylsulfonylbutyl)cyclopentyl]-sulfanylidenemethyl]amino]propanoic acid methyl ester IUPAC Name: methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate Traditional Name: 2-[[1-(4-mesylbutyl)cyclopentanecarbothioyl]amino]-3-(p-tolyl)propionic acid methyl ester Formula: C22H33NO4S2 MolecularWeight: 439.63172

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CC(C(=O)OC)NC(=S)C2(CCCC2)CCCCS(=O)(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CC(C(=O)OC)NC(=S)C2(CCCC2)CCCCS(=O)(=O)C

InChI

InChI=1S/C22H33NO4S2/c1-17-8-10-18(11-9-17)16-19(20(24)27-2)23-21(28)22(12-4-5-13-22)14-6-7-15-29(3,25)26/h8-11,19H,4-7,12-16H2,1-3H3,(H,23,28)