2-(acetylsulfanyl)-N-[(1S,2S)-2-[2-(acetylsulfanyl)acetamido]cyclohexyl]acetamide

• ChemBase ID: 162419
• Molecular Formular: C14H22N2O4S2
• Molecular Mass: 346.46548
• Monoisotopic Mass: 346.10209919
• SMILES: C1CC[C@@H]([C@H](C1)NC(=O)CSC(=O)C)NC(=O)CSC(=O)C
• Canonical SMILES: O=C(N[C@H]1CCCC[C@@H]1NC(=O)CSC(=O)C)CSC(=O)C
• InChI: InChI=1S/C14H22N2O4S2/c1-9(17)21-7-13(19)15-11-5-3-4-6-12(11)16-14(20)8-22-10(2)18/h11-12H,3-8H2,1-2H3,(H,15,19)(H,16,20)/t11-,12-/m0/s1
• InChIKey: CFZAYVVXCBEZLA-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetylsulfanyl)-N-[(1S,2S)-2-[2-(acetylsulfanyl)acetamido]cyclohexyl]acetamide
• IUPAC Traditional name: 2-(acetylsulfanyl)-N-[(1S,2S)-2-[2-(acetylsulfanyl)acetamido]cyclohexyl]acetamide
• Synonyms: rac trans-1,2-Bis(thioacetateacetamido)cyclohexane

Database IDs

• CAS Number: 1217640-42-0
• PubChem SID: 162256554
• PubChem CID: 29974404

CALCULATED PROPERTIES

• Acid pKa: 14.772089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23593457
• LogD (pH = 7.4): -0.23593459
• Log P: -0.23593457
• Molar Refractivity: 87.4336 cm^3
• Polarizability: 34.636066 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 199-202°C

REFERENCES

• Woycechowsky, K.J., et al.: Chem. Biol., 6, 871 (1999)