Back to Search
Molecule
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 Mass
- 124.59 g/mol
Identifiers
CAS Registry Number
2941-64-2
SMILES
CCSC(=O)Cl
InChI Key
QCMHWZUFWLOOGI-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClOS/c1-2-6-3(4)5/h2H2,1H3
Names and Synonyms
- Ethyl Chlorothioformate Synonym
- Carbonochloridothioic acid, S-ethyl ester Synonym
- Formic acid, chlorothio-, S-ethyl ester Synonym
- S-Ethyl chlorothioformate Synonym
- Ethyl chlorothioformate Synonym
- Ethylthiol chloroformate Synonym
- S-Ethyl thiochloroformate Synonym
- Ethyl thiochloroformate Synonym
- S-Ethyl carbonochloridothioate Synonym
- S-Ethyl chlorothiocarbonate Synonym
- Thioethoxycarbonyl chloride Synonym
- Ethylthiocarbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.59 g/mol | CAS Common Chemistry |
| 124.592 g/mol | RDKit | |
| 124.582 g/mol | chempirical lib | |
| Density | 1.84 g/cm³ | CAS Common Chemistry |
| 1.84 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(Cl)SCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClOS/c1-2-6-3(4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCMHWZUFWLOOGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl chlorothioformate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.0983 | RDKit |
| 1.99 | chempirical lib | |
| Molar Refractivity | 29.38099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 123.97496346 g/mol | RDKit |
| Boiling Point | 136 °C @ 760 Torr | CAS Common Chemistry |
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 = 124.59 g/mol; density = 1.840 g/mL. Edit any field — others recompute live.
