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Methyl (Methylthio)Acetate
CAS: 16630-66-3 | C4H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16630-66-3
Molecular Formula:
C4H8O2S
Molecular Weight:
120.173 g/mol
Names and Synonyms:
Methyl (Methylthio)Acetate
Methylmercaptoacetic acid methyl ester
Methyl methylsulfanylacetate
Methylsulfanylacetic acid methyl ester
(Methylthio)acetic acid methyl ester
Methyl 2-(methylthio)acetate
Methyl (methylthio)acetate
Acetic acid, (methylthio)-, methyl ester
Acetic acid, 2-(methylthio)-, methyl ester
Identifiers:
SMILES:
COC(=O)CSC
InChI:
InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3
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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.173 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.024500496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5223999999999999 | RDKit |
| molecular_mass | 120.17 g/mol | Legacy Database |
| cas-boiling-point | 53-55 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)CSC None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HZYCAKGEXXKCDM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl (methylthio)acetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.39799999999999 | RDKit |
