Back to Search
Molecule
3-Thiophenecarboxylic Acid, Tetrahydro-4-Oxo-, Methyl Ester
CAS: 2689-68-1 · C6H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2689-68-1
- Molecular Formula
- C6H8O3S
- Molecular Mass
- 160.19 g/mol
Identifiers
CAS Registry Number
2689-68-1
SMILES
COC(=O)C1CSCC1=O
InChI Key
LEAKUJFYXNILRB-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3
Names and Synonyms
- 3-Thiophenecarboxylic Acid, Tetrahydro-4-Oxo-, Methyl Ester Systematic Name
- 3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester Synonym
- 4-Carbomethoxy-3-thiophanone Synonym
- Methyl tetrahydro-4-oxo-3-thiophenecarboxylate Synonym
- Methyl 4-oxo-2,3,4,5-tetrahydrothiophene-3-carboxylate Synonym
- Tetrahydro-4-oxo-3-thiophenecarboxylic acid methyl ester Synonym
- 4-Carbomethoxy-2,3,4,5-tetrahydro-3-thiophenone Synonym
- Methyl 4-oxotetrahydrothiophene-3-carboxylate Synonym
- Methyl 4-oxotetrahydrothienyl-3-carboxylate Synonym
- NSC 127560 Synonym
- 4-Oxotetrahydrothiophene-3-carboxylic acid methyl ester 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)C1C(=O)CSC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LEAKUJFYXNILRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-38 °C | CAS Common Chemistry |
| Name | 3-Thiophenecarboxylic acid, tetrahydro-4-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 | 0.09149999999999991 | RDKit |
| 0.0915 | RDKit | |
| Molar Refractivity | 37.83800000000001 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 | 128.5-129.5 °C @ 20 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
Convert
Quick conversion
MW = 160.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O3S.
