2-oxidanylpropane-1,2,3-tricarboxylate; 2-(phenylmethylsulfanyl)ethanamine

Systemtic Name: 2-oxidanylpropane-1,2,3-tricarboxylate; 2-(phenylmethylsulfanyl)ethanamine Openeye Name: 2-benzylsulfanylethanamine citrate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylate; 2-(phenylmethylthio)ethanamine IUPAC Name: 2-benzylsulfanylethanamine; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: 2-(benzylthio)ethylamine citrate Formula: C15H18NO7S-3 MolecularWeight: 356.37092

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSCCN.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

C1=CC=C(C=C1)CSCCN.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C9H13NS.C6H8O7/c10-6-7-11-8-9-4-2-1-3-5-9;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-5H,6-8,10H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3