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Chloromethyl Methyl Sulfide
CAS: 2373-51-5 | C2H5ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2373-51-5
Molecular Formula:
C2H5ClS
Molecular Weight:
96.582 g/mol
Names and Synonyms:
Chloromethyl Methyl Sulfide
(Chloromethyl)(methyl)sulfane
Chloromethylsulfanylmethane
NSC 63205
Methyl chloromethyl sulfide
Chlorodimethyl sulfide
Chloromethyl methyl thioether
Chlorodimethyl thioether
α-Chlorodimethyl sulfide
(Methylthio)methyl chloride
Chloromethyl methyl sulfide
Monochlorodimethyl sulfide
Chloro(methylthio)methane
Sulfide, chloromethyl methyl
Methane, chloro(methylthio)-
Identifiers:
SMILES:
CSCCl
InChI:
InChI=1S/C2H5ClS/c1-4-2-3/h2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 96.58 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chloromethyl_methyl_sulfide None | Legacy Database |
| cas-boiling-point | 105 °C None | Legacy Database |
| cas-canonical-smile | ClCSC None | Legacy Database |
| cas-inchi | InChI=1S/C2H5ClS/c1-4-2-3/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JWMLCCRPDOIBAV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Chloromethyl methyl sulfide None | Legacy Database |
| wikipedia-name | Chloromethyl methyl sulfide None | Legacy Database |
| LogP | 1.5457 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.582 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 95.98004884 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.234999999999996 | RDKit |
