hexyl 3-isothiocyanatobenzoate

Systemtic Name: hexyl 3-isothiocyanatobenzoate Openeye Name: hexyl 3-isothiocyanatobenzoate CAS Name: 3-isothiocyanatobenzoic acid hexyl ester IUPAC Name: hexyl 3-isothiocyanatobenzoate Traditional Name: 3-isothiocyanatobenzoic acid hexyl ester Formula: C14H17NO2S MolecularWeight: 263.35528

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H17NO2S/c1-2-3-4-5-9-17-14(16)12-7-6-8-13(10-12)15-11-18/h6-8,10H,2-5,9H2,1H3