3-butylsulfanyl-4-(phenylmethyl)benzoic acid

Systemtic Name: 3-butylsulfanyl-4-(phenylmethyl)benzoic acid Openeye Name: 4-benzyl-3-butylsulfanyl-benzoic acid CAS Name: 3-(butylthio)-4-(phenylmethyl)benzoic acid IUPAC Name: 4-benzyl-3-butylsulfanylbenzoic acid Traditional Name: 4-benzyl-3-(butylthio)benzoic acid Formula: C18H20O2S MolecularWeight: 300.4152

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=C(C=CC(=C1)C(=O)O)CC2=CC=CC=C2

Isomeric SMILES

CCCCSC1=C(C=CC(=C1)C(=O)O)CC2=CC=CC=C2

InChI

InChI=1S/C18H20O2S/c1-2-3-11-21-17-13-16(18(19)20)10-9-15(17)12-14-7-5-4-6-8-14/h4-10,13H,2-3,11-12H2,1H3,(H,19,20)