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Molecule
3-Methoxythiophene
CAS: 17573-92-1 · C5H6OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17573-92-1
- Molecular Formula
- C5H6OS
- Molecular Mass
- 114.17 g/mol
Identifiers
CAS Registry Number
17573-92-1
SMILES
COc1ccsc1
InChI Key
RFSKGCVUDQRZSD-UHFFFAOYSA-N
InChI
InChI=1S/C5H6OS/c1-6-5-2-3-7-4-5/h2-4H,1H3
Names and Synonyms
- 3-Methoxythiophene Synonym
- Thiophene, 3-methoxy- Synonym
- 3-Methoxythiophene Synonym
- Methyl 3-thienyl ether Synonym
- 3-Methoxythiofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.17 g/mol | CAS Common Chemistry |
| 114.169 g/mol | RDKit | |
| Canonical SMILES | O(C1=CSC=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6OS/c1-6-5-2-3-7-4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RFSKGCVUDQRZSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | 3-Methoxythiophene | 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 | 9.23 Ų | RDKit |
| LogP | 1.7567 | RDKit |
| Molar Refractivity | 30.87099999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 114.013935812 g/mol | RDKit |
| Boiling Point | 80-82 °C @ 65 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 114.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6OS.
