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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
Names and Synonyms:
S-Methyl Methanethiosulfonate
Methanesulfonothioic acid, S-methyl ester
Methanesulfonic acid, thio-, S-methyl ester
S-Methyl methanethiosulfonate
Methyl methanethiolsulfonate
S-Methyl methanesulfonothioate
Methyl methanesulfonothioate
NSC 21545
S-Methyl methanethiolsulfonate
(Methanesulfonylsulfanyl)methane
Identifiers:
SMILES:
CSS(C)(=O)=O
InChI:
InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3
Key Properties
Boiling Point
104-105 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
117.0-119.0 °C
CAS Common Chemistry
Density
1.36 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.20 g/mol | CAS Common Chemistry |
| 126.202 g/mol | RDKit | |
| 125.980921432 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.3567 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 104-105 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 28.358799999999995 | RDKit |
