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Molecule
4,5-Dimethyl-2-Thiophenecarboxylic Acid
CAS: 40808-24-0 · C7H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40808-24-0
- Molecular Formula
- C7H8O2S
- Molecular Mass
- 156.21 g/mol
Identifiers
CAS Registry Number
40808-24-0
SMILES
Cc1cc(C(=O)O)sc1C
InChI Key
RZCDKLUMNAKVFB-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2S/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9)
Names and Synonyms
- 4,5-Dimethyl-2-Thiophenecarboxylic Acid Systematic Name
- 2-Thiophenecarboxylic acid, 4,5-dimethyl- Synonym
- 4,5-Dimethyl-2-thiophenecarboxylic acid Synonym
- 4,5-Dimethylthiophene-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.21 g/mol | CAS Common Chemistry |
| 156.206 g/mol | RDKit | |
| 158.092 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1SC(=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2S/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=RZCDKLUMNAKVFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-212 °C | CAS Common Chemistry |
| Name | 4,5-Dimethyl-2-thiophenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.06314 | RDKit |
| 2.0631 | RDKit | |
| Molar Refractivity | 40.752300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 156.024500496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 156.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2S.
