Back to Search
Molecule
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
Identifiers
CAS Registry Number
693-07-2
SMILES
CCSCCCl
InChI Key
GBNVXYXIRHSYEG-UHFFFAOYSA-N
InChI
InChI=1S/C4H9ClS/c1-2-6-4-3-5/h2-4H2,1H3
Names and Synonyms
- 2-Chloroethyl Ethyl Sulfide Systematic Name
- Ethane, 1-chloro-2-(ethylthio)- Synonym
- Sulfide, 2-chloroethyl ethyl Synonym
- 1-Chloro-2-(ethylthio)ethane Synonym
- 2-Chloroethyl ethyl sulfide Synonym
- Ethyl 2-chloroethyl sulfide Synonym
- 2-Ethylthioethyl chloride Synonym
- 2-(Ethylthio)chloroethane Synonym
- 2-Chloroethyl ethyl thioether Synonym
- 2-Chlorodiethyl sulfide Synonym
- H-MG Synonym
- Half-sulfur mustard Synonym
- 1-Chloro-2-(ethylsulfanyl)ethane Synonym
- NSC 10977 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.64 g/mol | CAS Common Chemistry |
| 124.63600000000001 g/mol | RDKit | |
| 124.636 g/mol | RDKit | |
| 124.626 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0663 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 124.011348968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 124.64 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
