benzoic acid; (4-bromophenyl)sulfanylcycloheptane

Systemtic Name: benzoic acid; (4-bromophenyl)sulfanylcycloheptane Openeye Name: benzoic acid; (4-bromophenyl)sulfanylcycloheptane CAS Name: benzoic acid; [(4-bromophenyl)thio]cycloheptane IUPAC Name: benzoic acid; (4-bromophenyl)sulfanylcycloheptane Traditional Name: benzoic acid; [(4-bromophenyl)thio]cycloheptane Formula: C20H23BrO2S MolecularWeight: 407.36442

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CC1)SC2=CC=C(C=C2)Br.C1=CC=C(C=C1)C(=O)O

Isomeric SMILES

C1CCCC(CC1)SC2=CC=C(C=C2)Br.C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C13H17BrS.C7H6O2/c14-11-7-9-13(10-8-11)15-12-5-3-1-2-4-6-12;8-7(9)6-4-2-1-3-5-6/h7-10,12H,1-6H2;1-5H,(H,8,9)