2-(1,3-benzoxazol-2-ylsulfanylmethyl)butanedioate; dimethylazanium

Systemtic Name: 2-(1,3-benzoxazol-2-ylsulfanylmethyl)butanedioate; dimethylazanium Openeye Name: 2-(1,3-benzoxazol-2-ylsulfanylmethyl)butanedioate; dimethylammonium CAS Name: 2-[(1,3-benzoxazol-2-ylthio)methyl]butanedioate; dimethylammonium IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanylmethyl)butanedioate; dimethylazanium Traditional Name: 2-[(1,3-benzoxazol-2-ylthio)methyl]succinate; dimethylammonium Formula: C16H25N3O5S MolecularWeight: 371.4518

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Descriptors Computed from Structure

Canonical SMILES:

C[NH2+]C.C[NH2+]C.C1=CC=C2C(=C1)N=C(O2)SCC(CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C[NH2+]C.C[NH2+]C.C1=CC=C2C(=C1)N=C(O2)SCC(CC(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C12H11NO5S.2C2H7N/c14-10(15)5-7(11(16)17)6-19-12-13-8-3-1-2-4-9(8)18-12;2*1-3-2/h1-4,7H,5-6H2,(H,14,15)(H,16,17);2*3H,1-2H3