ol

• ChemBase ID: 176131
• Molecular Formular: C10H18NO3S2
• Molecular Mass: 264.38482
• Monoisotopic Mass: 264.07281044
• SMILES: N1(C(C(=CC1(C)C)CSS(=O)(=O)C)(C)C)[O]
• Canonical SMILES: [O]N1C(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
• InChIKey: BLSCGBLQCTWVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: MTSL-d15; MTS-d15; 2,5-Dihydro-2,2,5,5-tetramethyl-3-[[(methylsulfonyl)thio]methyl]-1H-pyrrol-1-yloxy-d15; (1-Oxyl-2,2,5,5-tetramethyl-Δ3-pyrroline-3-methyl) Methanethiosulfonate-d15

Database IDs

• CAS Number: 384342-57-8
• PubChem SID: 164232041
• PubChem CID: 71751414

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: 27.231907 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - O875050

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

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)