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S-Ethyl Thioacetate
CAS: 625-60-5 | C4H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-60-5
Molecular Formula:
C4H8OS
Molecular Mass:
104.17 g/mol
Names and Synonyms:
S-Ethyl Thioacetate
Ethanethioic acid, S-ethyl ester
Acetic acid, thio-, S-ethyl ester
Ethanethiol, acetate
S-Ethyl thiolacetate
Ethyl thiolacetate
S-Ethyl thioacetate
Ethyl ethanethioate
1-(Ethylsulfanyl)ethan-1-one
Identifiers:
SMILES:
CCSC(C)=O
InChI:
InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3
Key Properties
Boiling Point
116.4 °C
CAS Common Chemistry
Density
1.04 g/cm³
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 | 104.17 g/mol | CAS Common Chemistry |
| 104.17399999999999 g/mol | RDKit | |
| 104.029585876 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.036 g/cm3 @ Temp: 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 | RDKit |
