(1-octylsulfanyl-4-phenyl-cyclohexa-2,5-dien-1-yl) 2-chloranyl-3-methyl-butanoate

Systemtic Name: (1-octylsulfanyl-4-phenyl-cyclohexa-2,5-dien-1-yl) 2-chloranyl-3-methyl-butanoate Openeye Name: (1-octylsulfanyl-4-phenyl-cyclohexa-2,5-dien-1-yl) 2-chloro-3-methyl-butanoate CAS Name: 2-chloro-3-methylbutanoic acid [1-(octylthio)-4-phenyl-1-cyclohexa-2,5-dienyl] ester IUPAC Name: (1-octylsulfanyl-4-phenylcyclohexa-2,5-dien-1-yl) 2-chloro-3-methylbutanoate Traditional Name: 2-chloro-3-methyl-butyric acid [1-(octylthio)-4-phenyl-cyclohexa-2,5-dien-1-yl] ester Formula: C25H35ClO2S MolecularWeight: 435.0622

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1(C=CC(C=C1)C2=CC=CC=C2)OC(=O)C(C(C)C)Cl

Isomeric SMILES

CCCCCCCCSC1(C=CC(C=C1)C2=CC=CC=C2)OC(=O)C(C(C)C)Cl

InChI

InChI=1S/C25H35ClO2S/c1-4-5-6-7-8-12-19-29-25(28-24(27)23(26)20(2)3)17-15-22(16-18-25)21-13-10-9-11-14-21/h9-11,13-18,20,22-23H,4-8,12,19H2,1-3H3