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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 Weight:
126.202 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
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 126.202 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 125.980921432 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 6 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.30900000000000005 | RDKit |
molecular_mass | 126.20 g/mol | Legacy Database |
density | 1.36 g/cm³ | Legacy Database |
cas-boiling-point | 104-105 °C @ Press: 10 Torr None | Legacy Database |
cas-canonical-smile | O=S(=O)(SC)C None | Legacy Database |
cas-density | 1.3567 g/cm3 @ Temp: 0 °C None | Legacy Database |
cas-inchi | InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=XYONNSVDNIRXKZ-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 117.0-119.0 °C None | Legacy Database |
cas-name | S-Methyl methanethiosulfonate None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 28.358799999999995 | RDKit |