methyl 8-(benzylsulfanyl)-6-hydroxy(5,5,6,7,7-2H5)octanoate

• ChemBase ID: 171110
• Molecular Formular: C16H24O3S
• Molecular Mass: 296.42496
• Monoisotopic Mass: 296.14461563
• SMILES: c1(CSCCC(CCCCC(=O)OC)O)ccccc1
• Canonical SMILES: COC(=O)CCCCC(CCSCc1ccccc1)O
• InChI: InChI=1S/C16H24O3S/c1-19-16(18)10-6-5-9-15(17)11-12-20-13-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-13H2,1H3
• InChIKey: MGCIVBWSZBSBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-(benzylsulfanyl)-6-hydroxy(5,5,6,7,7-^2H₅)octanoate
• IUPAC Traditional name: methyl 8-(benzylsulfanyl)-6-hydroxy(5,5,6,7,7-^2H₅)octanoate
• Synonyms: 8-(Benzylthio)-6-hydroxy-octanoic Acid Methyl Ester-d5; 6-Hydroxy-8-[(phenylmethyl)thio]-octanoic Acid Methyl Ester-d5

Database IDs

• PubChem SID: 164227020
• PubChem CID: 71749260

CALCULATED PROPERTIES

• Acid pKa: 15.234619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.20881
• LogD (pH = 7.4): 3.20881
• Log P: 3.20881
• Molar Refractivity: 83.9407 cm^3
• Polarizability: 33.18669 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H950902

Used in the preparation of Lipoic Acid and its derivatives.