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Molecule
2-Chloroethyl Methyl Sulfide
CAS: 542-81-4 · C3H7ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 542-81-4
- Molecular Formula
- C3H7ClS
- Molecular Mass
- 110.61 g/mol
Identifiers
CAS Registry Number
542-81-4
SMILES
CSCCCl
InChI Key
MYFKLQFBFSHBPA-UHFFFAOYSA-N
InChI
InChI=1S/C3H7ClS/c1-5-3-2-4/h2-3H2,1H3
Names and Synonyms
- 2-Chloroethyl Methyl Sulfide Systematic Name
- Ethane, 1-chloro-2-(methylthio)- Synonym
- Sulfide, 2-chloroethyl methyl Synonym
- 2-Chloroethyl methyl sulfide Synonym
- 2-Chloroethyl methyl thioether Synonym
- Methyl β-chloroethyl sulfide Synonym
- 2-(Methylthio)ethyl chloride Synonym
- 1-Chloro-2-(methylthio)ethane Synonym
- β-(Methylthio)ethyl chloride Synonym
- Methyl 2-chloroethyl sulfide Synonym
- β-Chloroethyl methylsulfide Synonym
- 4-Chloro-2-thiabutane Synonym
- NSC 91724 Synonym
- 1-Chloro-2-methylsulfanylethane Synonym
- 2-(Methylsulfanyl)ethyl chloride Synonym
- (2-Chloroethyl)(methyl)sulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.61 g/mol | CAS Common Chemistry |
| 110.60900000000001 g/mol | RDKit | |
| 110.609 g/mol | RDKit | |
| 110.599 g/mol | chempirical lib | |
| Canonical SMILES | ClCCSC | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClS/c1-5-3-2-4/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MYFKLQFBFSHBPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloroethyl methyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.5882 | RDKit |
| Molar Refractivity | 29.101999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 109.995698904 g/mol | RDKit |
| Boiling Point | 55-57 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 110.61 g/mol. Edit any field — others recompute live.
