4-(benzenecarbonothioylsulfanyl)-2-(1-bromoethyl)-4-cyano-pentanoate; diethyl-(phenylmethyl)azanium

Systemtic Name: 4-(benzenecarbonothioylsulfanyl)-2-(1-bromoethyl)-4-cyano-pentanoate; diethyl-(phenylmethyl)azanium Openeye Name: 4-(benzenecarbonothioylsulfanyl)-2-(1-bromoethyl)-4-cyano-pentanoate; benzyl(diethyl)ammonium CAS Name: 4-(benzenecarbonothioylthio)-2-(1-bromoethyl)-4-cyanopentanoate; diethyl-(phenylmethyl)ammonium IUPAC Name: 4-(benzenecarbonothioylsulfanyl)-2-(1-bromoethyl)-4-cyanopentanoate; benzyl(diethyl)azanium Traditional Name: 4-(benzenecarbonothioylthio)-2-(1-bromoethyl)-4-cyano-valerate; benzyl(diethyl)ammonium Formula: C26H33BrN2O2S2 MolecularWeight: 549.58642

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CC1=CC=CC=C1.CC(C(CC(C)(C#N)SC(=S)C1=CC=CC=C1)C(=O)[O-])Br

Isomeric SMILES

CC[NH+](CC)CC1=CC=CC=C1.CC(C(CC(C)(C#N)SC(=S)C1=CC=CC=C1)C(=O)[O-])Br

InChI

InChI=1S/C15H16BrNO2S2.C11H17N/c1-10(16)12(13(18)19)8-15(2,9-17)21-14(20)11-6-4-3-5-7-11;1-3-12(4-2)10-11-8-6-5-7-9-11/h3-7,10,12H,8H2,1-2H3,(H,18,19);5-9H,3-4,10H2,1-2H3