5-(2-cyanoethylsulfanylmethyl)-1-benzofuran-2-carboxylic acid

Systemtic Name: 5-(2-cyanoethylsulfanylmethyl)-1-benzofuran-2-carboxylic acid Openeye Name: 5-(2-cyanoethylsulfanylmethyl)benzofuran-2-carboxylic acid CAS Name: 5-[(2-cyanoethylthio)methyl]-2-benzofurancarboxylic acid IUPAC Name: 5-(2-cyanoethylsulfanylmethyl)-1-benzofuran-2-carboxylic acid Traditional Name: 5-[(2-cyanoethylthio)methyl]coumarilic acid Formula: C13H11NO3S MolecularWeight: 261.29634

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1CSCCC#N)C=C(O2)C(=O)O

Isomeric SMILES

C1=CC2=C(C=C1CSCCC#N)C=C(O2)C(=O)O

InChI

InChI=1S/C13H11NO3S/c14-4-1-5-18-8-9-2-3-11-10(6-9)7-12(17-11)13(15)16/h2-3,6-7H,1,5,8H2,(H,15,16)