[2-acetyloxy-3-(4-isothiocyanatophenyl)propyl] ethanoate; azane; ethanoic acid

Systemtic Name: [2-acetyloxy-3-(4-isothiocyanatophenyl)propyl] ethanoate; azane; ethanoic acid Openeye Name: acetic acid; [2-acetoxy-3-(4-isothiocyanatophenyl)propyl] acetate; ammonia CAS Name: acetic acid; acetic acid [2-acetyloxy-3-(4-isothiocyanatophenyl)propyl] ester; ammonia IUPAC Name: acetic acid; [2-acetyloxy-3-(4-isothiocyanatophenyl)propyl] acetate; azane Traditional Name: acetic acid; acetic acid [2-acetoxy-3-(4-isothiocyanatophenyl)propyl] ester; ammonia Formula: C18H29N3O8S MolecularWeight: 447.50316

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.CC(=O)O.CC(=O)OCC(CC1=CC=C(C=C1)N=C=S)OC(=O)C.N.N

Isomeric SMILES

CC(=O)O.CC(=O)O.CC(=O)OCC(CC1=CC=C(C=C1)N=C=S)OC(=O)C.N.N

InChI

InChI=1S/C14H15NO4S.2C2H4O2.2H3N/c1-10(16)18-8-14(19-11(2)17)7-12-3-5-13(6-4-12)15-9-20;2*1-2(3)4;;/h3-6,14H,7-8H2,1-2H3;2*1H3,(H,3,4);2*1H3