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2-Chloroethyl Methyl Sulfide
CAS: 542-81-4 | C3H7ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-81-4
Molecular Formula:
C3H7ClS
Molecular Mass:
110.61 g/mol
Names and Synonyms:
2-Chloroethyl Methyl Sulfide
Ethane, 1-chloro-2-(methylthio)-
Sulfide, 2-chloroethyl methyl
2-Chloroethyl methyl sulfide
2-Chloroethyl methyl thioether
Methyl β-chloroethyl sulfide
2-(Methylthio)ethyl chloride
1-Chloro-2-(methylthio)ethane
β-(Methylthio)ethyl chloride
Methyl 2-chloroethyl sulfide
β-Chloroethyl methylsulfide
4-Chloro-2-thiabutane
NSC 91724
1-Chloro-2-methylsulfanylethane
2-(Methylsulfanyl)ethyl chloride
(2-Chloroethyl)(methyl)sulfane
Identifiers:
SMILES:
CSCCCl
InChI:
InChI=1S/C3H7ClS/c1-5-3-2-4/h2-3H2,1H3
Key Properties
Boiling Point
55-57 °C @ Press: 30 Torr
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 | 110.61 g/mol | CAS Common Chemistry |
| 110.60900000000001 g/mol | RDKit | |
| 109.995698904 g/mol | RDKit | |
| Boiling Point | 55-57 °C @ Press: 30 Torr | CAS Common Chemistry |
| 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 | RDKit |
