6,8-bis(benzylsulfanyl)octanoic acid

• ChemBase ID: 312728
• Molecular Formular: C22H28O2S2
• Molecular Mass: 388.58652
• Monoisotopic Mass: 388.15307214
• SMILES: S(CCC(SCc1ccccc1)CCCCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCCCC(SCc1ccccc1)CCSCc1ccccc1
• InChI: InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)
• InChIKey: ZYRLHJIMTROTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-bis(benzylsulfanyl)octanoic acid
• IUPAC Traditional name: 6,8-bis(benzylsulfanyl)octanoic acid
• Synonyms: CPI-613

Database IDs

• CAS Number: 95809-78-2

CALCULATED PROPERTIES

• Acid pKa: 4.46996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.150799
• LogD (pH = 7.4): 3.3851
• Log P: 6.2182117
• Molar Refractivity: 114.5622 cm^3
• Polarizability: 44.993034 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Dehydrogenase

Product Information

• Salt Data: Free Base