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Molecule
3-Thiophenecarboxaldehyde
CAS: 498-62-4 · C5H4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 498-62-4
- Molecular Formula
- C5H4OS
- Molecular Mass
- 112.15 g/mol
Identifiers
CAS Registry Number
498-62-4
SMILES
O=Cc1ccsc1
InChI Key
RBIGKSZIQCTIJF-UHFFFAOYSA-N
InChI
InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H
Names and Synonyms
- 3-Thiophenecarboxaldehyde Systematic Name
- 3-Thiophenecarboxaldehyde Synonym
- 3-Formylthiophene Synonym
- 3-Thiophenecarbaldehyde Synonym
- 3-Thiophenealdehyde Synonym
- 3-Thienylcarboxaldehyde Synonym
- 3-Thienaldehyde Synonym
- Thiophen-3-aldehyde Synonym
- NSC 172858 Synonym
- Thiofuran-3-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.15 g/mol | CAS Common Chemistry |
| 112.15299999999998 g/mol | RDKit | |
| 112.153 g/mol | RDKit | |
| Boiling Point | 86.7 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=RBIGKSZIQCTIJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Thiophenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.5606 | RDKit |
| Molar Refractivity | 29.706499999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 111.998285748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 112.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4OS.
