4-(benzenecarbonothioylsulfanyl)-2-(1-chloroethyl)-4-cyano-pentanoate; methyl-di(propan-2-yl)azanium

Systemtic Name: 4-(benzenecarbonothioylsulfanyl)-2-(1-chloroethyl)-4-cyano-pentanoate; methyl-di(propan-2-yl)azanium Openeye Name: 4-(benzenecarbonothioylsulfanyl)-2-(1-chloroethyl)-4-cyano-pentanoate; diisopropyl(methyl)ammonium CAS Name: 4-(benzenecarbonothioylthio)-2-(1-chloroethyl)-4-cyanopentanoate; methyl-di(propan-2-yl)ammonium IUPAC Name: 4-(benzenecarbonothioylsulfanyl)-2-(1-chloroethyl)-4-cyanopentanoate; methyl-di(propan-2-yl)azanium Traditional Name: 4-(benzenecarbonothioylthio)-2-(1-chloroethyl)-4-cyano-valerate; diisopropyl(methyl)ammonium Formula: C22H33ClN2O2S2 MolecularWeight: 457.09262

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH+](C)C(C)C.CC(C(CC(C)(C#N)SC(=S)C1=CC=CC=C1)C(=O)[O-])Cl

Isomeric SMILES

CC(C)[NH+](C)C(C)C.CC(C(CC(C)(C#N)SC(=S)C1=CC=CC=C1)C(=O)[O-])Cl

InChI

InChI=1S/C15H16ClNO2S2.C7H17N/c1-10(16)12(13(18)19)8-15(2,9-17)21-14(20)11-6-4-3-5-7-11;1-6(2)8(5)7(3)4/h3-7,10,12H,8H2,1-2H3,(H,18,19);6-7H,1-5H3