3-[(methanesulfonylsulfanyl)(2H2)methyl]-2,2,5,5-tetrakis(2H3)methyl-2,5-dihydro(2H,1-15N)-1H-pyrrol-1-ol

• ChemBase ID: 176132
• Molecular Formular: C10H19NO3S2
• Molecular Mass: 266.3861689
• Monoisotopic Mass: 266.07767037
• SMILES: [15N]1(C(C(=CC1(C)C)CSS(=O)(=O)C)(C)C)O
• Canonical SMILES: O[15N]1C(C)(C)C=C(C1(C)C)CSS(=O)(=O)C
• InChI: InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3/i11+1
• InChIKey: MXZPGYFBZHBAQM-KHWBWMQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methanesulfonylsulfanyl)(^2H₂)methyl]-2,2,5,5-tetrakis(^2H₃)methyl-2,5-dihydro(^2H,1-^1^5N)-1H-pyrrol-1-ol
• IUPAC Traditional name: 3-[(methanesulfonylsulfanyl)(^2H₂)methyl]-2,2,5,5-tetrakis(^2H₃)methyl(^2H,1-^1^5N)pyrrol-1-ol
• Synonyms: MTSL-15n-d15; (1-Oxyl-2,2,5,5-tetramethyl-Δ3-pyrroline-3-methyl) Methanethiosulfonate-15N,d15

Database IDs

• CAS Number: 384342-58-9
• PubChem SID: 164232042
• PubChem CID: 46782661

CALCULATED PROPERTIES

• Acid pKa: 14.760244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56896305
• LogD (pH = 7.4): 0.56896627
• Log P: 0.5689663
• Molar Refractivity: 68.2297 cm^3
• Polarizability: 27.65098 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 101-103°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O875100

A thiol reactive spin label compound used to probe the conformation and dynamics of thiolated proteins.