(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfanylpyridine-3-carboxylate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C17H16ClNO4S MolecularWeight: 365.83124

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=CC=N1)C(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

Isomeric SMILES

CSC1=C(C=CC=N1)C(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

InChI

InChI=1S/C17H16ClNO4S/c1-24-16-12(4-2-5-19-16)17(20)23-10-11-8-13(18)15-14(9-11)21-6-3-7-22-15/h2,4-5,8-9H,3,6-7,10H2,1H3