1,4-bis[2-(methanesulfonylsulfanyl)ethyl]piperazine

• ChemBase ID: 162346
• Molecular Formular: C10H22N2O4S4
• Molecular Mass: 362.55268
• Monoisotopic Mass: 362.04624119
• SMILES: C1N(CCN(C1)CCSS(=O)(=O)C)CCSS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)SCCN1CCN(CC1)CCSS(=O)(=O)C
• InChI: InChI=1S/C10H22N2O4S4/c1-19(13,14)17-9-7-11-3-5-12(6-4-11)8-10-18-20(2,15)16/h3-10H2,1-2H3
• InChIKey: LSHNPHLFPWMMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis[2-(methanesulfonylsulfanyl)ethyl]piperazine
• IUPAC Traditional name: 1,4-bis[2-(methanesulfonylsulfanyl)ethyl]piperazine
• Synonyms: 3,6,9,12-Tetraoxa-13-thiatetradecan-1-ol 1-Methanesulfonate 13,13-Dioxide; Tetraethylene Glycol Dimesylate; 1,11-Bis(methanesulfonyloxy)-3,6,9-trioxandecane

Database IDs

• CAS Number: 55400-73-2
• PubChem SID: 162256481
• PubChem CID: 5045781

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.6635041
• LogD (pH = 7.4): -1.1600554
• Log P: -0.9381013
• Molar Refractivity: 87.3464 cm^3
• Polarizability: 36.163834 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Colorless Oil

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

REFERENCES

• Chan, K., et al.: J. Med. Chem., 49, 6742 (2006)