1-(adamantan-1-yldisulfanyl)adamantane

• ChemBase ID: 80138
• Molecular Formular: C20H30S2
• Molecular Mass: 334.5822
• Monoisotopic Mass: 334.17889296
• SMILES: S(C12CC3CC(C1)CC(C2)C3)SC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: C1C2CC3CC1CC(C2)(C3)SSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H30S2/c1-13-2-15-3-14(1)8-19(7-13,9-15)21-22-20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2
• InChIKey: YZEIBKZXLUKRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yldisulfanyl)adamantane
• IUPAC Traditional name: 1-(adamantan-1-yldisulfanyl)adamantane
• Synonyms: di(1-adamantyl) disulphide

Database IDs

• MDL Number: MFCD02682089
• PubChem SID: 162067258
• PubChem CID: 141935

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3781233
• LogD (pH = 7.4): 5.3781233
• Log P: 5.3781233
• Molar Refractivity: 98.214 cm^3
• Polarizability: 39.381836 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false