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Molecule
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 Mass
- 126.56 g/mol
Identifiers
CAS Registry Number
26555-40-8
SMILES
COC(=O)SCl
InChI Key
TXJXPZVVSLAQOQ-UHFFFAOYSA-N
InChI
InChI=1S/C2H3ClO2S/c1-5-2(4)6-3/h1H3
Names and Synonyms
- Carbonothioic Acid, Anhydrosulfide With Thiohypochlorous Acid (1:1), Methyl Ester Synonym
- Carbonothioic acid, anhydrosulfide with thiohypochlorous acid (1:1), methyl ester Synonym
- Carbonic acid, thio-, anhydrosulfide with thiohypochlorous acid, methyl ester Synonym
- Carbonothioic acid, anhydrosulfide with thiohypochlorous acid, O-methyl ester Synonym
- Thiohypochlorous acid, anhydrosulfide with O-methyl thiocarbonate Synonym
- Methoxycarbonylsulfenyl chloride Synonym
- Carbomethoxysulfenyl chloride Synonym
- Methyl (chlorosulfenyl)formate Synonym
- (Chlorothio)(methoxy)oxomethane Synonym
- (Chlorosulfanyl)(methoxy)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.56 g/mol | CAS Common Chemistry |
| 126.56400000000001 g/mol | RDKit | |
| 126.564 g/mol | RDKit | |
| 126.554 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)SCl | CAS Common Chemistry |
| InChI | InChI=1S/C2H3ClO2S/c1-5-2(4)6-3/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TXJXPZVVSLAQOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbonothioic acid, anhydrosulfide with thiohypochlorous acid (1:1), methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6398 | RDKit |
| Molar Refractivity | 25.848999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 125.954228016 g/mol | RDKit |
| Boiling Point | 67-69 °C @ 75 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 126.56 g/mol. Edit any field — others recompute live.
