1-hydroxy-N-[2-(methanesulfonylsulfanyl)ethyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide

• ChemBase ID: 176133
• Molecular Formular: C12H22N2O4S2
• Molecular Mass: 322.44408
• Monoisotopic Mass: 322.10209919
• SMILES: C1=C(C(N(C1(C)C)O)(C)C)C(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(C1=CC(N(C1(C)C)O)(C)C)NCCSS(=O)(=O)C
• InChI: InChI=1S/C12H22N2O4S2/c1-11(2)8-9(12(3,4)14(11)16)10(15)13-6-7-19-20(5,17)18/h8,16H,6-7H2,1-5H3,(H,13,15)
• InChIKey: XRYMTOHZFLDQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-N-[2-(methanesulfonylsulfanyl)ethyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 1-hydroxy-N-[2-(methanesulfonylsulfanyl)ethyl]-2,2,5,5-tetramethylpyrrole-3-carboxamide
• Synonyms: 2,5-Dihydro-2,2,5,5-tetramethyl-4-[[[2-[(methylsulfonyl)thio]ethyl]amino]carbonyl]-1H-pyrrol-1-yloxy; MTS-4-Oxyl; (1-Oxyl-2,2,5,5-tetramethylpyrroline-3-yl)carbamidoethyl Methanethiosulfonate

Database IDs

• CAS Number: 384342-59-0
• PubChem SID: 164232043
• PubChem CID: 46782662

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.46064955
• Log P: -0.46063995
• Molar Refractivity: 81.2938 cm^3
• Polarizability: 32.584732 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.608393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46139818

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Light Yellow Solid
• Melting Point: 126-127°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Moisture Sensitive: Desiccate

DETAILS

Toronto Research Chemicals - O876000

A highly reactive 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.