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Molecule
3-Thiophenecarboxylic Acid, 2,5-Dihydro-, Methyl Ester, 1,1-Dioxide
CAS: 67488-50-0 · C6H8O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67488-50-0
- Molecular Formula
- C6H8O4S
- Molecular Mass
- 176.19 g/mol
Identifiers
CAS Registry Number
67488-50-0
SMILES
COC(=O)C1=CCS(=O)(=O)C1
InChI Key
YHHZABJZHHCDNW-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O4S/c1-10-6(7)5-2-3-11(8,9)4-5/h2H,3-4H2,1H3
Names and Synonyms
- 3-Thiophenecarboxylic Acid, 2,5-Dihydro-, Methyl Ester, 1,1-Dioxide Synonym
- 3-Thiophenecarboxylic acid, 2,5-dihydro-, methyl ester, 1,1-dioxide Synonym
- 2,5-Dihydro-3-thiophenecarboxylic acid methyl ester 1,1-dioxide Synonym
- NSC 640439 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.19 g/mol | CAS Common Chemistry |
| 176.19299999999998 g/mol | RDKit | |
| 176.193 g/mol | RDKit | |
| 176.186 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=CCS(=O)(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O4S/c1-10-6(7)5-2-3-11(8,9)4-5/h2H,3-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YHHZABJZHHCDNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-58 °C | CAS Common Chemistry |
| Name | 3-Thiophenecarboxylic acid, 2,5-dihydro-, methyl ester, 1,1-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | -0.4858 | RDKit |
| Molar Refractivity | 38.75280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 176.014329736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 176.19 g/mol. Edit any field — others recompute live.
