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Molecule
Γ-Oxo-2-Thiophenebutanoic Acid
CAS: 4653-08-1 · C8H8O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4653-08-1
- Molecular Formula
- C8H8O3S
- Molecular Mass
- 184.22 g/mol
Identifiers
CAS Registry Number
4653-08-1
SMILES
O=C(O)CCC(=O)c1cccs1
InChI Key
ULJMYWHLMLRYSO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
Names and Synonyms
- Γ-Oxo-2-Thiophenebutanoic Acid Common Name
- γ-Oxo-2-thiophenebutanoic acid Synonym
- 2-Thiophenebutanoic acid, γ-oxo- Synonym
- 2-Thiophenebutyric acid, γ-oxo- Synonym
- 3-(2-Thenoyl)propionic acid Synonym
- β-(2-Thenoyl)propionic acid Synonym
- 4-Oxo-4-(2-thienyl)butyric acid Synonym
- β-(α-Thenoyl)propionic acid Synonym
- 3-(2-Thienoyl)propionic acid Synonym
- NSC 31635 Synonym
- NSC 9624 Synonym
- 4-Oxo-4-(thiophen-2-yl)butyric acid Synonym
- 3-(Thiophene-2-carbonyl)propionic acid Synonym
- 4-Oxo-4-(thiophen-2-yl)butanoic acid Synonym
- 4-Oxo-4-(thien-2-yl)butanoic acid Synonym
- 3-(Thien-2-oyl)propanoic acid Synonym
- 4-(2-Thienyl)-4-oxobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.22 g/mol | CAS Common Chemistry |
| 184.216 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ULJMYWHLMLRYSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | γ-Oxo-2-thiophenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 1.7956 | RDKit |
| Molar Refractivity | 45.51930000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 184.019415116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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| 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 = 184.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3S.
