methyl 4-chloranyl-2-[(E)-hex-1-enyl]-6-(5-phenylpentanethioylamino)benzoate

Systemtic Name: methyl 4-chloranyl-2-[(E)-hex-1-enyl]-6-(5-phenylpentanethioylamino)benzoate Openeye Name: methyl 4-chloro-2-[(E)-hex-1-enyl]-6-(5-phenylpentanethioylamino)benzoate CAS Name: 4-chloro-2-[(E)-hex-1-enyl]-6-[(5-phenyl-1-sulfanylidenepentyl)amino]benzoic acid methyl ester IUPAC Name: methyl 4-chloro-2-[(E)-hex-1-enyl]-6-(5-phenylpentanethioylamino)benzoate Traditional Name: 4-chloro-2-[(E)-hex-1-enyl]-6-(5-phenylpentanethioylamino)benzoic acid methyl ester Formula: C25H30ClNO2S MolecularWeight: 444.0292

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC=CC1=CC(=CC(=C1C(=O)OC)NC(=S)CCCCC2=CC=CC=C2)Cl

Isomeric SMILES

CCCC/C=C/C1=CC(=CC(=C1C(=O)OC)NC(=S)CCCCC2=CC=CC=C2)Cl

InChI

InChI=1S/C25H30ClNO2S/c1-3-4-5-9-15-20-17-21(26)18-22(24(20)25(28)29-2)27-23(30)16-11-10-14-19-12-7-6-8-13-19/h6-9,12-13,15,17-18H,3-5,10-11,14,16H2,1-2H3,(H,27,30)/b15-9+