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Molecule
Ethyl 1,3-Dithiane-2-Carboxylate
CAS: 20462-00-4 · C7H12O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20462-00-4
- Molecular Formula
- C7H12O2S2
- Molecular Mass
- 192.31 g/mol
Identifiers
CAS Registry Number
20462-00-4
SMILES
CCOC(=O)C1SCCCS1
InChI Key
ANEDZEVDORCLPM-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2S2/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3
Names and Synonyms
- Ethyl 1,3-Dithiane-2-Carboxylate Synonym
- 1,3-Dithiane-2-carboxylic acid, ethyl ester Synonym
- m-Dithiane-2-carboxylic acid, ethyl ester Synonym
- Ethyl 1,3-dithiane-2-carboxylate Synonym
- 2-(Ethoxycarbonyl)-1,3-dithiane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.31 g/mol | CAS Common Chemistry |
| 192.30499999999995 g/mol | RDKit | |
| 192.305 g/mol | RDKit | |
| 192.291 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1SCCCS1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2S2/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ANEDZEVDORCLPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 1,3-dithiane-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7456999999999998 | RDKit |
| 1.7457 | RDKit | |
| Molar Refractivity | 49.95400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 192.027871624 g/mol | RDKit |
| Boiling Point | 96 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 192.31 g/mol. Edit any field — others recompute live.
