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Molecule
2-Thiophenecarboxylic Acid, Tetrahydro-3-Oxo-, Methyl Ester
CAS: 2689-69-2 · C6H8O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2689-69-2
- Molecular Formula
- C6H8O3S
- Molecular Mass
- 160.19 g/mol
Identifiers
CAS Registry Number
2689-69-2
SMILES
COC(=O)C1SCCC1=O
InChI Key
TUSSXVYKOOVOID-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O3S/c1-9-6(8)5-4(7)2-3-10-5/h5H,2-3H2,1H3
Names and Synonyms
- 2-Thiophenecarboxylic Acid, Tetrahydro-3-Oxo-, Methyl Ester Systematic Name
- 2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester Synonym
- Methyl tetrahydro-3-oxo-2-thiophenecarboxylate Synonym
- Methyl 3-oxo-2,3,4,5-tetrahydrothiophene-2-carboxylate Synonym
- Methyl 3-oxotetrahydrothiophene-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.19 g/mol | CAS Common Chemistry |
| 160.194 g/mol | RDKit | |
| 160.187 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1SCCC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O3S/c1-9-6(8)5-4(7)2-3-10-5/h5H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TUSSXVYKOOVOID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.23399999999999976 | RDKit |
| 0.234 | RDKit | |
| Molar Refractivity | 37.88600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 160.019415116 g/mol | RDKit |
| Boiling Point | 122-124 °C @ 2.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 160.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O3S.
