Back to Search
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
Names and Synonyms:
Bis(2-Chloroethyl)Sulfide
Ethane, 1,1′-thiobis[2-chloro-
Sulfide, bis(2-chloroethyl)
1,1′-Thiobis[2-chloroethane]
Bis(β-chloroethyl) sulfide
Bis(2-chloroethyl) sulfide
1-Chloro-2-(β-chloroethylthio)ethane
2,2′-Dichlorodiethyl sulfide
Di-2-chloroethyl sulfide
β,β′-Dichloroethyl sulfide
Kampstoff Lost
Mustard gas
Sulfur mustard
Sulfur mustard gas
Yellow cross liquid
Yperite
2,2′-Dichloroethyl sulfide
Senfgas
Iprit
S-Lost
β,β′-Dichlorodiethyl sulfide
S-Yperite
Agent HD
HD (chemical warfare agent)
HD
Mustard
β-Chloroethylisobutyl sulfide
THD
Agent THD
THD (chemical warfare agent)
Identifiers:
SMILES:
ClCCSCCCl
InChI:
InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
Key Properties
Boiling Point
216 °C
CAS Common Chemistry
Melting Point
13-14 °C
CAS Common Chemistry
Density
1.27 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 | 159.08 g/mol | CAS Common Chemistry |
| 159.08100000000002 g/mol | RDKit | |
| 157.972376616 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.27 g/cm3 @ Temp: 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 |
| Molar Refractivity | 38.76500000000001 | RDKit |
