ol

• ChemBase ID: 176130
• Molecular Formular: C10H18NO3S2
• Molecular Mass: 265.3782289
• Monoisotopic Mass: 265.06984533
• 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/C10H18NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6H,7H2,1-5H3/i11+1
• InChIKey: BLSCGBLQCTWVPO-KHWBWMQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 2,5-Dihydro-2,2,5,5-tetramethyl-3-[[(methylsulfonyl)thio]methyl]-1H-pyrrol-1-yloxy-15N; MTSL-15N; MTS-15N; (1-Oxyl-2,2,5,5-tetramethyl-Δ3-pyrroline-3-methyl) Methanethiosulfonate-15N

Database IDs

• PubChem SID: 164232040
• PubChem CID: 71471443

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65395164
• LogD (pH = 7.4): 0.65395164
• Log P: 0.65395164
• Molar Refractivity: 67.108 cm^3
• Polarizability: 27.234642 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O875002

A highly reactive labelled thiol-specific spin-label. A specific conformational probe of thiol site structure by virtue of its minimal rotational freedom and distance from the covalent disulfide linkage to the macromolecule under study.

REFERENCES

• Huang, H., et al.: Biochem., 47, 12380 (2008)
• Antoniou, C., et al.: Anal. Biochem., 376, 160 (2008)
• Padmavathi, P., et al.: J. Mol. Biol., 378, 204 (2008)