(2S)-1-(3-methylphenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

Systemtic Name: (2S)-1-(3-methylphenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol Openeye Name: (2S)-1-(m-tolylsulfanyl)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol CAS Name: (2S)-1-[(3-methylphenyl)thio]-3-(4-phenyl-1-piperazin-1-iumyl)-2-propanol IUPAC Name: (2S)-1-(3-methylphenyl)sulfanyl-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol Traditional Name: (2S)-1-(m-tolylthio)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol Formula: C20H27N2OS+ MolecularWeight: 343.50618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)SCC(C[NH+]2CCN(CC2)C3=CC=CC=C3)O

Isomeric SMILES

CC1=CC(=CC=C1)SC[C@H](C[NH+]2CCN(CC2)C3=CC=CC=C3)O

InChI

InChI=1S/C20H26N2OS/c1-17-6-5-9-20(14-17)24-16-19(23)15-21-10-12-22(13-11-21)18-7-3-2-4-8-18/h2-9,14,19,23H,10-13,15-16H2,1H3/p+1/t19-/m0/s1