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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 Weight:
124.63600000000001 g/mol
Names and Synonyms:
2-Chloroethyl Ethyl Sulfide
NSC 10977
1-Chloro-2-(ethylsulfanyl)ethane
Half-sulfur mustard
H-MG
2-Chlorodiethyl sulfide
2-Chloroethyl ethyl thioether
2-(Ethylthio)chloroethane
2-Ethylthioethyl chloride
Ethyl 2-chloroethyl sulfide
2-Chloroethyl ethyl sulfide
1-Chloro-2-(ethylthio)ethane
Sulfide, 2-chloroethyl ethyl
Ethane, 1-chloro-2-(ethylthio)-
Identifiers:
SMILES:
CCSCCCl
InChI:
InChI=1S/C4H9ClS/c1-2-6-4-3-5/h2-4H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.63600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.011348968 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9783 | RDKit |
| molecular_mass | 124.64 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Chloroethyl_ethyl_sulfide None | Legacy Database |
| cas-boiling-point | 156 °C None | Legacy Database |
| cas-canonical-smile | ClCCSCC None | Legacy Database |
| cas-density | 1.0663 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9ClS/c1-2-6-4-3-5/h2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GBNVXYXIRHSYEG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Chloroethyl ethyl sulfide None | Legacy Database |
| wikipedia-name | 2-Chloroethyl ethyl sulfide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.718999999999994 | RDKit |
