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Ethyl Chlorothioformate
CAS: 2941-64-2 | C3H5ClOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2941-64-2
Molecular Formula:
C3H5ClOS
Molecular Weight:
124.592 g/mol
Names and Synonyms:
Ethyl Chlorothioformate
Carbonochloridothioic acid, S-ethyl ester
Formic acid, chlorothio-, S-ethyl ester
S-Ethyl chlorothioformate
Ethyl chlorothioformate
Ethylthiol chloroformate
S-Ethyl thiochloroformate
Ethyl thiochloroformate
S-Ethyl carbonochloridothioate
S-Ethyl chlorothiocarbonate
Thioethoxycarbonyl chloride
Ethylthiocarbonyl chloride
Identifiers:
SMILES:
CCSC(=O)Cl
InChI:
InChI=1S/C3H5ClOS/c1-2-6-3(4)5/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.592 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.97496346 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0983 | RDKit |
| molecular_mass | 124.59 g/mol | Legacy Database |
| density | 1.84 g/cm³ | Legacy Database |
| cas-boiling-point | 136 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(Cl)SCC None | Legacy Database |
| cas-density | 1.84 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C3H5ClOS/c1-2-6-3(4)5/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QCMHWZUFWLOOGI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethyl chlorothioformate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.38099999999999 | RDKit |
