Back to Search
3-Methylthiophene
CAS: 616-44-4 | C5H6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-44-4
Molecular Formula:
C5H6S
Molecular Weight:
98.17 g/mol
Names and Synonyms:
3-Methylthiophene
Thiophene, 3-methyl-
3-Methylthiophene
3-Thiotolene
β-Methylthiophene
NSC 65439
3-Thienylmethane
Identifiers:
SMILES:
Cc1ccsc1
InChI:
InChI=1S/C5H6S/c1-5-2-3-6-4-5/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 | 98.17 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.019021192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 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 |
|---|---|---|
| molecular_mass | 98.17 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Methylthiophene None | Legacy Database |
| cas-boiling-point | 115.5 °C None | Legacy Database |
| cas-canonical-smile | S1C=CC(=C1)C None | Legacy Database |
| cas-density | 1.0220 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QENGPZGAWFQWCZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -69 °C None | Legacy Database |
| cas-name | 3-Methylthiophene None | Legacy Database |
| wikipedia-name | 3-Methylthiophene None | Legacy Database |
| LogP | 2.05652 | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.055999999999994 | RDKit |
