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S-Methyl Thioacetate
CAS: 1534-08-3 | C3H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1534-08-3
Molecular Formula:
C3H6OS
Molecular Weight:
90.14699999999999 g/mol
Names and Synonyms:
S-Methyl Thioacetate
Synonym
Ethanethioic acid, S-methyl ester
Synonym
Acetic acid, thio-, S-methyl ester
Synonym
S-Methyl thioacetate
Synonym
Methanethiol acetate
Synonym
S-Methyl ethanethioate
Synonym
S-Methylthioacetic acid
Synonym
1-(Methylsulfanyl)ethan-1-one
Synonym
Identifiers:
SMILES:
CSC(C)=O
InChI:
InChI=1S/C3H6OS/c1-3(4)5-2/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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-name | S-Methyl thioacetate None | Legacy Database |
| molecular_mass | 90.15 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/S-Methyl_thioacetate None | Legacy Database |
| cas-boiling-point | 98 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(SC)C None | Legacy Database |
| cas-density | 1.0170 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OATSQCXMYKYFQO-UHFFFAOYSA-N None | Legacy Database |
| wikipedia-name | S-Methyl thioacetate None | Legacy Database |
| LogP | 0.8958999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.14699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.013935812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.19599999999999 | RDKit |