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2-Ethylthiophene
CAS: 872-55-9 | C6H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
872-55-9
Molecular Formula:
C6H8S
Molecular Weight:
112.19699999999997 g/mol
Names and Synonyms:
2-Ethylthiophene
2-Ethylthiophene
Thiophene, 2-ethyl-
Identifiers:
SMILES:
CCc1cccs1
InChI:
InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
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 | 112.19699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.034671256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3105 | RDKit |
| molecular_mass | 112.20 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| cas-boiling-point | 134 °C None | Legacy Database |
| cas-canonical-smile | S1C=CC=C1CC None | Legacy Database |
| cas-density | 0.9928 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JCCCMAAJYSNBPR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Ethylthiophene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.696999999999996 | RDKit |
