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Molecule
S-Methyl Methanethiosulfonate
CAS: 2949-92-0 · C2H6O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2949-92-0
- Molecular Formula
- C2H6O2S2
- Molecular Mass
- 126.20 g/mol
Identifiers
CAS Registry Number
2949-92-0
SMILES
CSS(C)(=O)=O
InChI Key
XYONNSVDNIRXKZ-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3
Names and Synonyms
- S-Methyl Methanethiosulfonate Synonym
- Methanesulfonothioic acid, S-methyl ester Synonym
- Methanesulfonic acid, thio-, S-methyl ester Synonym
- S-Methyl methanethiosulfonate Synonym
- Methyl methanethiolsulfonate Synonym
- S-Methyl methanesulfonothioate Synonym
- Methyl methanesulfonothioate Synonym
- NSC 21545 Synonym
- S-Methyl methanethiolsulfonate Synonym
- (Methanesulfonylsulfanyl)methane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.20 g/mol | CAS Common Chemistry |
| 126.202 g/mol | RDKit | |
| 126.188 g/mol | chempirical lib | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.3567 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(SC)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYONNSVDNIRXKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117.0-119.0 °C | CAS Common Chemistry |
| Name | S-Methyl methanethiosulfonate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.30900000000000005 | RDKit |
| 0.309 | RDKit | |
| Molar Refractivity | 28.358799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 125.980921432 g/mol | RDKit |
| Boiling Point | 104-105 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 126.20 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
