(6R)-6,8-disulfanyloctanamide

• ChemBase ID: 5747
• Molecular Formular: C8H17NOS2
• Molecular Mass: 207.35668
• Monoisotopic Mass: 207.07515617
• SMILES: C(=O)(N)CCCC[C@@H](S)CCS
• Canonical SMILES: SCC[C@@H](CCCCC(=O)N)S
• InChI: InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1
• InChIKey: VLYUGYAKYZETRF-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6,8-disulfanyloctanamide
• IUPAC Traditional name: C8H17NOS2
• Synonyms: 6,8-DIMERCAPTO-OCTANOIC ACID AMIDE

Database IDs

• PubChem SID: 160969174; 99444591
• PubChem CID: 445160

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.819255
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.3958409
• LogD (pH = 7.4): 1.3943272
• Log P: 1.3958606
• Molar Refractivity: 57.7588 cm^3
• Polarizability: 22.785873 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.61
• LOG S: -3.44
• Solubility (Water): 7.53e-02 g/l

DETAILS

DrugBank - DB08120

Drug information: experimental