(2S,3S)-2-methyl-3-phenylsulfanyl-octanoic acid

Systemtic Name: (2S,3S)-2-methyl-3-phenylsulfanyl-octanoic acid Openeye Name: (2S,3S)-2-methyl-3-phenylsulfanyl-octanoic acid CAS Name: (2S,3S)-2-methyl-3-(phenylthio)octanoic acid IUPAC Name: (2S,3S)-2-methyl-3-phenylsulfanyloctanoic acid Traditional Name: (2S,3S)-2-methyl-3-(phenylthio)caprylic acid Formula: C15H22O2S MolecularWeight: 266.39898

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C(C)C(=O)O)SC1=CC=CC=C1

Isomeric SMILES

CCCCC[C@@H]([C@@H](C)C(=O)O)SC1=CC=CC=C1

InChI

InChI=1S/C15H22O2S/c1-3-4-6-11-14(12(2)15(16)17)18-13-9-7-5-8-10-13/h5,7-10,12,14H,3-4,6,11H2,1-2H3,(H,16,17)/t12-,14+/m1/s1