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3-Methoxythiophene
CAS: 17573-92-1 | C5H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17573-92-1
Molecular Formula:
C5H6OS
Molecular Weight:
114.169 g/mol
Names and Synonyms:
3-Methoxythiophene
Thiophene, 3-methoxy-
3-Methoxythiophene
Methyl 3-thienyl ether
3-Methoxythiofuran
Identifiers:
SMILES:
COc1ccsc1
InChI:
InChI=1S/C5H6OS/c1-6-5-2-3-7-4-5/h2-4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.169 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.013935812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7567 | RDKit |
| cas-inchi | InChI=1S/C5H6OS/c1-6-5-2-3-7-4-5/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RFSKGCVUDQRZSD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 49-50 °C @ Solvent: Diethyl ether, Ligroine None | Legacy Database |
| cas-name | 3-Methoxythiophene None | Legacy Database |
| molecular_mass | 114.17 g/mol | Legacy Database |
| cas-boiling-point | 80-82 °C @ Press: 65 Torr None | Legacy Database |
| cas-canonical-smile | O(C1=CSC=C1)C None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.87099999999999 | RDKit |
