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Molecule
S-Ethyl Thioacetate
CAS: 625-60-5 · C4H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625-60-5
- Molecular Formula
- C4H8OS
- Molecular Mass
- 104.17 g/mol
Identifiers
CAS Registry Number
625-60-5
SMILES
CCSC(C)=O
InChI Key
APTGPWJUOYMUCE-UHFFFAOYSA-N
InChI
InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3
Names and Synonyms
- S-Ethyl Thioacetate Synonym
- Ethanethioic acid, S-ethyl ester Synonym
- Acetic acid, thio-, S-ethyl ester Synonym
- Ethanethiol, acetate Synonym
- S-Ethyl thiolacetate Synonym
- Ethyl thiolacetate Synonym
- S-Ethyl thioacetate Synonym
- Ethyl ethanethioate Synonym
- 1-(Ethylsulfanyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.17 g/mol | CAS Common Chemistry |
| 104.17399999999999 g/mol | RDKit | |
| 104.174 g/mol | RDKit | |
| 104.167 g/mol | chempirical lib | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.036 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Boiling Point | 116.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(SCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=APTGPWJUOYMUCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | S-Ethyl thioacetate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.286 | RDKit |
| Molar Refractivity | 28.812999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 104.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 104.17 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8OS.
