1-(chloromethyl)-4-[(methanesulfonylsulfanyl)methyl]benzene

• ChemBase ID: 164314
• Molecular Formular: C9H11ClO2S2
• Molecular Mass: 250.76544
• Monoisotopic Mass: 249.98889927
• SMILES: c1c(ccc(c1)CCl)CSS(=O)(=O)C
• Canonical SMILES: ClCc1ccc(cc1)CSS(=O)(=O)C
• InChI: InChI=1S/C9H11ClO2S2/c1-14(11,12)13-7-9-4-2-8(6-10)3-5-9/h2-5H,6-7H2,1H3
• InChIKey: MVVBKOIDPZGIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-[(methanesulfonylsulfanyl)methyl]benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-[(methanesulfonylsulfanyl)methyl]benzene
• Synonyms: 4-(Chloromethyl]benzyl Methanethiosulfonate

Database IDs

• CAS Number: 887354-05-4
• PubChem SID: 162258449
• PubChem CID: 4525300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2242465
• LogD (pH = 7.4): 2.2242465
• Log P: 2.2242465
• Molar Refractivity: 61.9922 cm^3
• Polarizability: 24.998325 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethanol; Methanol; Water
• Apperance: Pale Yellow Solid
• Melting Point: 58-59°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C369135

Reacts specifically and rapidly with thiols to form mixed disulfides.

REFERENCES

• Duhten, R.L., et al.: Biochemistry, 32, 3139 (1993)
• Yang, N. et al.: Neuron, 16, 113 (1993)
• Kuner, T. et al.: Neuron, 17, 343 (1993)
• Holmgren, M. et al: Neuropharmacology, 35, 797 (1993)
• Chahine, M. et al.: Biochemical & Biophysical Res. Commun., 23