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Molecule
3-Methyl-2-Thiophenecarboxaldehyde
CAS: 5834-16-2 · C6H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5834-16-2
- Molecular Formula
- C6H6OS
- Molecular Mass
- 126.18 g/mol
Identifiers
CAS Registry Number
5834-16-2
SMILES
Cc1ccsc1C=O
InChI Key
BSQKBHXYEKVKMN-UHFFFAOYSA-N
InChI
InChI=1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3
Names and Synonyms
- 3-Methyl-2-Thiophenecarboxaldehyde Systematic Name
- 2-Thiophenecarboxaldehyde, 3-methyl- Synonym
- 3-Methyl-2-thiophenecarboxaldehyde Synonym
- 3-Methylthiophene-2-aldehyde Synonym
- 2-Formyl-3-methylthiophene Synonym
- 3-Methyl-2-formylthiophene Synonym
- 3-Methylthiophene-2-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.18 g/mol | CAS Common Chemistry |
| 126.17999999999999 g/mol | RDKit | |
| Canonical SMILES | O=CC=1SC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BSQKBHXYEKVKMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260-262 °C | CAS Common Chemistry |
| Name | 3-Methyl-2-thiophenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.86902 | RDKit |
| 1.869 | RDKit | |
| Molar Refractivity | 34.4435 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 126.013935812 g/mol | RDKit |
| Boiling Point | 65 °C @ 2.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
60
40
20
0 ppm
| 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 = 126.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6OS.
