tert-butyl N-[(tert-butoxy)carbonyl]-N-[(methanesulfonylsulfanyl)methyl]carbamate

• ChemBase ID: 162190
• Molecular Formular: C12H23NO6S2
• Molecular Mass: 341.44412
• Monoisotopic Mass: 341.09667946
• SMILES: CS(=O)(=O)SCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(C(=O)OC(C)(C)C)CSS(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C12H23NO6S2/c1-11(2,3)18-9(14)13(8-20-21(7,16)17)10(15)19-12(4,5)6/h8H2,1-7H3
• InChIKey: FZNXHBNNTGBLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(tert-butoxy)carbonyl]-N-[(methanesulfonylsulfanyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-(tert-butoxycarbonyl)-N-[(methanesulfonylsulfanyl)methyl]carbamate
• Synonyms: Boc-aminomethyl MTS; Methanesulfonothioic Acid S-[[Bis[(1,1-dimethylethoxy)carbonyl]amino]methyl] Ester; [Bis(t-Boc)amino]methyl Methanethiosulfonate

Database IDs

• CAS Number: 1190009-49-4
• PubChem SID: 162256325
• PubChem CID: 29974209

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1745465
• LogD (pH = 7.4): 2.1745465
• Log P: 2.1745465
• Molar Refractivity: 80.2713 cm^3
• Polarizability: 32.958107 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Ethyl Acetate
• Apperance: White Solid