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2-Chloroethyl Ethyl Sulfide
CAS: 693-07-2 | C4H9ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
693-07-2
Molecular Formula:
C4H9ClS
Molecular Mass:
124.64 g/mol
Names and Synonyms:
2-Chloroethyl Ethyl Sulfide
Ethane, 1-chloro-2-(ethylthio)-
Sulfide, 2-chloroethyl ethyl
1-Chloro-2-(ethylthio)ethane
2-Chloroethyl ethyl sulfide
Ethyl 2-chloroethyl sulfide
2-Ethylthioethyl chloride
2-(Ethylthio)chloroethane
2-Chloroethyl ethyl thioether
2-Chlorodiethyl sulfide
H-MG
Half-sulfur mustard
1-Chloro-2-(ethylsulfanyl)ethane
NSC 10977
Identifiers:
SMILES:
CCSCCCl
InChI:
InChI=1S/C4H9ClS/c1-2-6-4-3-5/h2-4H2,1H3
Key Properties
Boiling Point
156 °C
CAS Common Chemistry
Density
1.07 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 | 124.64 g/mol | CAS Common Chemistry |
| 124.63600000000001 g/mol | RDKit | |
| 124.011348968 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0663 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Chloroethyl_ethyl_sulfide | CAS Common Chemistry |
| Boiling Point | 156 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCSCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9ClS/c1-2-6-4-3-5/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GBNVXYXIRHSYEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloroethyl ethyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9783 | RDKit |
| Molar Refractivity | 33.718999999999994 | RDKit |
