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Carbonothioic Acid, Anhydrosulfide With Thiohypochlorous Acid (1:1), Methyl Ester
CAS: 26555-40-8 | C2H3ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26555-40-8
Molecular Formula:
C2H3ClO2S
Molecular Weight:
126.56400000000001 g/mol
Names and Synonyms:
Carbonothioic Acid, Anhydrosulfide With Thiohypochlorous Acid (1:1), Methyl Ester
Carbonothioic acid, anhydrosulfide with thiohypochlorous acid (1:1), methyl ester
Carbonic acid, thio-, anhydrosulfide with thiohypochlorous acid, methyl ester
Carbonothioic acid, anhydrosulfide with thiohypochlorous acid, O-methyl ester
Thiohypochlorous acid, anhydrosulfide with O-methyl thiocarbonate
Methoxycarbonylsulfenyl chloride
Carbomethoxysulfenyl chloride
Methyl (chlorosulfenyl)formate
(Chlorothio)(methoxy)oxomethane
(Chlorosulfanyl)(methoxy)methanone
Identifiers:
SMILES:
COC(=O)SCl
InChI:
InChI=1S/C2H3ClO2S/c1-5-2(4)6-3/h1H3
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 | 126.56 g/mol | Legacy Database |
| cas-boiling-point | 67-69 °C @ Press: 75 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)SCl None | Legacy Database |
| cas-inchi | InChI=1S/C2H3ClO2S/c1-5-2(4)6-3/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=TXJXPZVVSLAQOQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Carbonothioic acid, anhydrosulfide with thiohypochlorous acid (1:1), methyl ester None | Legacy Database |
| LogP | 1.6398 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.56400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.954228016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.848999999999993 | RDKit |
