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Molecule
S-Methyl Thioacetate
CAS: 1534-08-3 · C3H6OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1534-08-3
- Molecular Formula
- C3H6OS
- Molecular Mass
- 90.15 g/mol
Identifiers
CAS Registry Number
1534-08-3
SMILES
CSC(C)=O
InChI Key
OATSQCXMYKYFQO-UHFFFAOYSA-N
InChI
InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.15 g/mol | CAS Common Chemistry |
| 90.14699999999999 g/mol | RDKit | |
| 90.147 g/mol | RDKit | |
| 90.14 g/mol | chempirical lib | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0170 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/S-Methyl_thioacetate | CAS Common Chemistry |
| Canonical SMILES | O=C(SC)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OATSQCXMYKYFQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | S-Methyl thioacetate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.8958999999999999 | RDKit |
| 0.8959 | RDKit | |
| Molar Refractivity | 24.19599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 90.013935812 g/mol | RDKit |
| Boiling Point | 98 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 90.15 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6OS.
