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Molecule
5-Methyl-2-Thiophenecarboxylic Acid
CAS: 1918-79-2 · C6H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1918-79-2
- Molecular Formula
- C6H6O2S
- Molecular Mass
- 142.18 g/mol
Identifiers
CAS Registry Number
1918-79-2
SMILES
Cc1ccc(C(=O)O)s1
InChI Key
VCNGNQLPFHVODE-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
Names and Synonyms
- 5-Methyl-2-Thiophenecarboxylic Acid Systematic Name
- 2-Thiophenecarboxylic acid, 5-methyl- Synonym
- 5-Methyl-2-thiophenecarboxylic acid Synonym
- 2-Carboxy-5-methylthiophene Synonym
- 2-Methyl-5-thiophenecarboxylic acid Synonym
- NSC 89698 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.18 g/mol | CAS Common Chemistry |
| 142.179 g/mol | RDKit | |
| 142.172 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1SC(=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VCNGNQLPFHVODE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C | CAS Common Chemistry |
| Name | 5-Methyl-2-thiophenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.75472 | RDKit |
| 1.7547 | RDKit | |
| Molar Refractivity | 36.015299999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 142.008850432 g/mol | RDKit |
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 = 142.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O2S.
