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Molecule
2-Methoxythiophene
CAS: 16839-97-7 · C5H6OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16839-97-7
- Molecular Formula
- C5H6OS
- Molecular Mass
- 114.17 g/mol
Identifiers
CAS Registry Number
16839-97-7
SMILES
COc1cccs1
InChI Key
OKEHURCMYKPVFW-UHFFFAOYSA-N
InChI
InChI=1S/C5H6OS/c1-6-5-3-2-4-7-5/h2-4H,1H3
Names and Synonyms
- 2-Methoxythiophene Systematic Name
- Thiophene, 2-methoxy- Synonym
- 2-Methoxythiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.17 g/mol | CAS Common Chemistry |
| 114.16899999999998 g/mol | RDKit | |
| 114.169 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.120 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C=1SC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6OS/c1-6-5-3-2-4-7-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OKEHURCMYKPVFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-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 | 74-75 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 114.17 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6OS.
