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Molecule
Tetrahydro-2H-Thiopyran-4-Carboxylic Acid 1,1-Dioxide
CAS: 64096-87-3 · C6H10O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64096-87-3
- Molecular Formula
- C6H10O4S
- Molecular Mass
- 178.21 g/mol
Identifiers
CAS Registry Number
64096-87-3
SMILES
O=C(O)C1CCS(=O)(=O)CC1
InChI Key
RPJRJUVGGDVVDF-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4S/c7-6(8)5-1-3-11(9,10)4-2-5/h5H,1-4H2,(H,7,8)
Names and Synonyms
- Tetrahydro-2H-Thiopyran-4-Carboxylic Acid 1,1-Dioxide Systematic Name
- 2H-Thiopyran-4-carboxylic acid, tetrahydro-, 1,1-dioxide Synonym
- Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide Synonym
- 1,1-Dioxohexahydrothiopyran-4-carboxylic acid Synonym
- 1,1-Dioxido-tetrahydro-2H-thiopyran-4-carboxylic acid Synonym
- Tetrahydrothiopyran-4-carboxylic acid 1,1-dioxide Synonym
- 1,1-Dioxo-1λ6-thiane-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.21 g/mol | CAS Common Chemistry |
| 178.20899999999997 g/mol | RDKit | |
| 178.209 g/mol | RDKit | |
| 178.202 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1CCS(=O)(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4S/c7-6(8)5-1-3-11(9,10)4-2-5/h5H,1-4H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=RPJRJUVGGDVVDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194-196 °C | CAS Common Chemistry |
| Name | Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | -0.10419999999999985 | RDKit |
| -0.1042 | RDKit | |
| Molar Refractivity | 39.01360000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 178.0299798 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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20
0 ppm
| 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 = 178.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4S.
