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Ethyl Methyl Sulfide
CAS: 624-89-5 | C3H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
624-89-5
Molecular Formula:
C3H8S
Molecular Mass:
76.16 g/mol
Names and Synonyms:
Ethyl Methyl Sulfide
Ethane, (methylthio)-
Sulfide, ethyl methyl
(Methylthio)ethane
Ethyl methyl sulfide
Methyl ethyl sulfide
2-Thiabutane
1-(Methylthio)ethane
Ethyl methyl thioether
(Methylsulfanyl)ethane
Identifiers:
SMILES:
CCSC
InChI:
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3
Key Properties
Boiling Point
66.7 °C
CAS Common Chemistry
Melting Point
-105.9 °C
CAS Common Chemistry
Density
0.85 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 | 76.16 g/mol | CAS Common Chemistry |
| 76.164 g/mol | RDKit | |
| 76.034671256 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8455 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 66.7 °C | CAS Common Chemistry |
| Canonical SMILES | S(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WXEHBUMAEPOYKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -105.9 °C | CAS Common Chemistry |
| Name | Ethyl methyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.3693 | RDKit |
| Molar Refractivity | 24.05599999999999 | RDKit |
