3-ethanoylsulfanyl-2-methyl-propanoate; [3-phenyl-2-[(phenylmethyl)amino]propyl]oxidanium

Systemtic Name: 3-ethanoylsulfanyl-2-methyl-propanoate; [3-phenyl-2-[(phenylmethyl)amino]propyl]oxidanium Openeye Name: 3-acetylsulfanyl-2-methyl-propanoate; [2-(benzylamino)-3-phenyl-propyl]oxonium CAS Name: 3-(acetylthio)-2-methylpropanoate; [3-phenyl-2-[(phenylmethyl)amino]propyl]oxonium IUPAC Name: 3-acetylsulfanyl-2-methylpropanoate; [2-(benzylamino)-3-phenylpropyl]oxidanium Traditional Name: 3-(acetylthio)-2-methyl-propionate; [2-(benzylamino)-3-phenyl-propyl]oxonium Formula: C22H29NO4S MolecularWeight: 403.53496

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Descriptors Computed from Structure

Canonical SMILES:

CC(CSC(=O)C)C(=O)[O-].C1=CC=C(C=C1)CC(C[OH2+])NCC2=CC=CC=C2

Isomeric SMILES

CC(CSC(=O)C)C(=O)[O-].C1=CC=C(C=C1)CC(C[OH2+])NCC2=CC=CC=C2

InChI

InChI=1S/C16H19NO.C6H10O3S/c18-13-16(11-14-7-3-1-4-8-14)17-12-15-9-5-2-6-10-15;1-4(6(8)9)3-10-5(2)7/h1-10,16-18H,11-13H2;4H,3H2,1-2H3,(H,8,9)