2-oxidanyl-2-phenyl-ethanoic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: 2-oxidanyl-2-phenyl-ethanoic acid; (phenylmethyl) carbamimidothioate Openeye Name: 2-benzylisothiourea; 2-hydroxy-2-phenyl-acetic acid CAS Name: carbamimidothioic acid (phenylmethyl) ester; 2-hydroxy-2-phenylacetic acid IUPAC Name: benzyl carbamimidothioate; 2-hydroxy-2-phenylacetic acid Traditional Name: 2-benzylisothiourea; madelic acid Formula: C16H18N2O3S MolecularWeight: 318.39072

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC(=N)N.C1=CC=C(C=C1)C(C(=O)O)O

Isomeric SMILES

C1=CC=C(C=C1)CSC(=N)N.C1=CC=C(C=C1)C(C(=O)O)O

InChI

InChI=1S/C8H10N2S.C8H8O3/c9-8(10)11-6-7-4-2-1-3-5-7;9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,6H2,(H3,9,10);1-5,7,9H,(H,10,11)