(methanesulfonylsulfanyl)(13C)methane

• ChemBase ID: 136418
• Molecular Formular: C2H6O2S2
• Molecular Mass: 127.19049484
• Monoisotopic Mass: 126.98427627
• SMILES: CS(=O)(=O)S[13CH3]
• Canonical SMILES: [13CH3]SS(=O)(=O)C
• InChI: InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3/i1+1
• InChIKey: XYONNSVDNIRXKZ-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methanesulfonylsulfanyl)(^1^3C)methane
• IUPAC Traditional name: (methanesulfonylsulfanyl)(^1^3C)methane
• Synonyms: S-Methyl-13C thiomethanesulfonate; MMTS-13C; S-Methyl-13C methanethiosulfonate; Methanesulfonothioic Acid S-Methyl Ester-13C; Thiomethanesulfonic Acid S-Methyl Ester-13C; NSC 21545-13C; S-Methyl Methanesulfonothioate-13C; S-Methyl Methanethiosulfonate-13C; Methyl Methanethiosulfonate-13C

Database IDs

• CAS Number: 1309943-60-9
• MDL Number: MFCD19687034
• PubChem SID: 162230688
• PubChem CID: 71309795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.061644528
• LogD (pH = 7.4): -0.061644528
• Log P: -0.061644528
• Molar Refractivity: 27.5405 cm^3
• Polarizability: 11.784489 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil
• Boiling Point: 69-71 °C/0.4 mmHg(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 1.347 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % 13C
• Mol. Weight: mol wt 127.18 by atom % calculation
• Linear Formula: CH3SO2S13CH3

DETAILS

Sigma Aldrich - 723401

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - M321502

Labelled Methyl Methanethiosulfonate (M321500). Used for the rapid and selective modification of sulfhydryl groups of enzymes. Useful for mapping the pore-lining regions of the ryanodine receptor.

REFERENCES

• Stauffer, D.A., and Karlin, A.: Biochemistry, 33, 6840 (1994)
• Yang, N. et al.: Neuron, 16, 113 (1994)
• Kuner, T. et al.: Neuron, 17, 343 (1994)
• Ehrlich, B.E., et al.: J. Gen. Physiol., 109, 255 (1994)
• Dunten, R.L., et al.: Biochemistry, 32, 3139-3145