ol

• ChemBase ID: 162973
• Molecular Formular: C11H19BrNO3S2
• Molecular Mass: 357.30746
• Monoisotopic Mass: 355.99897247
• SMILES: C1(=C(C(N(C1(C)C)[O])(C)C)CBr)CSS(=O)(=O)C
• Canonical SMILES: BrCC1=C(CSS(=O)(=O)C)C(N(C1(C)C)[O])(C)C
• InChI: InChI=1S/C11H19BrNO3S2/c1-10(2)8(6-12)9(7-17-18(5,15)16)11(3,4)13(10)14/h6-7H2,1-5H3
• InChIKey: BKKRUMZOGIZQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 3-Bromomethyl-MTSL; 3-Bromomethyl-4-methanethiosulfonatomethyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy Radical

Database IDs

• PubChem SID: 162257108
• PubChem CID: 71314258

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1566288
• LogD (pH = 7.4): 1.1566288
• Log P: 1.1566288
• Molar Refractivity: 79.1992 cm^3
• Polarizability: 31.848557 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B685415

The bromomethyl analogue of MTSL (O875000), a highly reactive thiol-specific spin-label.