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Molecule
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
Identifiers
CAS Registry Number
624-89-5
SMILES
CCSC
InChI Key
WXEHBUMAEPOYKP-UHFFFAOYSA-N
InChI
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3
Names and Synonyms
- Ethyl Methyl Sulfide Synonym
- Ethane, (methylthio)- Synonym
- Sulfide, ethyl methyl Synonym
- (Methylthio)ethane Synonym
- Ethyl methyl sulfide Synonym
- Methyl ethyl sulfide Synonym
- 2-Thiabutane Synonym
- 1-(Methylthio)ethane Synonym
- Ethyl methyl thioether Synonym
- (Methylsulfanyl)ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.16 g/mol | CAS Common Chemistry |
| 76.164 g/mol | RDKit | |
| 76.157 g/mol | chempirical lib | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8455 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 76.034671256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 76.16 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8S.
