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(Chlorocarbonyl)Sulfenyl Chloride
CAS: 2757-23-5 | CCl2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2757-23-5
Molecular Formula:
CCl2OS
Molecular Weight:
130.983 g/mol
Names and Synonyms:
(Chlorocarbonyl)Sulfenyl Chloride
Chlorocarboynylsulfenyl chloride
Carbonochloridic hypochlorous thioanhydride
Chlorosulfenylcarbonyl chloride
1-(Chlorothio)formyl chloride
(Chlorocarbonyl)sulfenyl chloride
Chloroformylsulfenyl chloride
(Chloroformyl)sulfur chloride
(Chlorothio)formyl chloride
Sulfenyl chloride, (chloroformyl)-
Formyl chloride, (chlorothio)-
Formyl thiohypochlorite, chloro-
Carbonochloridothioic acid, anhydrosulfide with thiohypochlorous acid
Identifiers:
SMILES:
O=C(Cl)SCl
InChI:
InChI=1S/CCl2OS/c2-1(4)5-3
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 | 130.98 g/mol | Legacy Database |
| density | 1.57 g/cm³ | Legacy Database |
| cas-boiling-point | 98 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(Cl)SCl None | Legacy Database |
| cas-density | 1.569 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/CCl2OS/c2-1(4)5-3 None | Legacy Database |
| cas-inchi-key | InChIKey=MNOALXGAYUJNKX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (Chlorocarbonyl)sulfenyl chloride None | Legacy Database |
| LogP | 2.2321999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.983 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.90469098 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.692999999999998 | RDKit |
