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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 Mass:
120.17 g/mol
Names and Synonyms:
Methyl (Methylthio)Acetate
Acetic acid, 2-(methylthio)-, methyl ester
Acetic acid, (methylthio)-, methyl ester
Methyl (methylthio)acetate
Methyl 2-(methylthio)acetate
(Methylthio)acetic acid methyl ester
Methylsulfanylacetic acid methyl ester
Methyl methylsulfanylacetate
Methylmercaptoacetic acid methyl ester
Identifiers:
SMILES:
COC(=O)CSC
InChI:
InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3
Key Properties
Boiling Point
53-55 °C @ Press: 11 Torr
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 | 120.17 g/mol | CAS Common Chemistry |
| 120.173 g/mol | RDKit | |
| 120.024500496 g/mol | RDKit | |
| Boiling Point | 53-55 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CSC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HZYCAKGEXXKCDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl (methylthio)acetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.5223999999999999 | RDKit |
| Molar Refractivity | 30.39799999999999 | RDKit |
