3-isothiocyanatobenzoic acid

Systemtic Name: 3-isothiocyanatobenzoic acid Openeye Name: 3-isothiocyanatobenzoic acid CAS Name: 3-isothiocyanatobenzoic acid IUPAC Name: 3-isothiocyanatobenzoic acid Traditional Name: 3-isothiocyanatobenzoic acid Formula: C8H5NO2S MolecularWeight: 179.1958

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)N=C=S)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)N=C=S)C(=O)O

InChI

InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)