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Molecule
Bis(2-Chloroethyl)Sulfide
CAS: 505-60-2 · C4H8Cl2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 505-60-2
- Molecular Formula
- C4H8Cl2S
- Molecular Mass
- 159.08 g/mol
Identifiers
CAS Registry Number
505-60-2
SMILES
ClCCSCCCl
InChI Key
QKSKPIVNLNLAAV-UHFFFAOYSA-N
InChI
InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
Names and Synonyms
- Bis(2-Chloroethyl)Sulfide Synonym
- Ethane, 1,1′-thiobis[2-chloro- Synonym
- Sulfide, bis(2-chloroethyl) Synonym
- 1,1′-Thiobis[2-chloroethane] Synonym
- Bis(β-chloroethyl) sulfide Synonym
- Bis(2-chloroethyl) sulfide Synonym
- 1-Chloro-2-(β-chloroethylthio)ethane Synonym
- 2,2′-Dichlorodiethyl sulfide Synonym
- Di-2-chloroethyl sulfide Synonym
- β,β′-Dichloroethyl sulfide Synonym
- Kampstoff Lost Synonym
- Mustard gas Synonym
- Sulfur mustard Synonym
- Sulfur mustard gas Synonym
- Yellow cross liquid Synonym
- Yperite Synonym
- 2,2′-Dichloroethyl sulfide Synonym
- Senfgas Synonym
- Iprit Synonym
- S-Lost Synonym
- β,β′-Dichlorodiethyl sulfide Synonym
- S-Yperite Synonym
- Agent HD Synonym
- HD (chemical warfare agent) Synonym
- HD Synonym
- Mustard Synonym
- β-Chloroethylisobutyl sulfide Synonym
- THD Synonym
- Agent THD Synonym
- THD (chemical warfare agent) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.08 g/mol | CAS Common Chemistry |
| 159.08100000000002 g/mol | RDKit | |
| 159.081 g/mol | RDKit | |
| 159.068 g/mol | chempirical lib | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.27 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bis(2-chloroethyl)sulfide | CAS Common Chemistry |
| Boiling Point | 216 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCSCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QKSKPIVNLNLAAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13-14 °C | CAS Common Chemistry |
| Name | Sulfur mustard | CAS Common Chemistry |
| Bis(2-chloroethyl)sulfide | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1972000000000005 | RDKit |
| 2.1972 | RDKit | |
| Molar Refractivity | 38.76500000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 157.972376616 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
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MW = 159.08 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
