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2,4-Dimethylthiophene
CAS: 638-00-6 | C6H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
638-00-6
Molecular Formula:
C6H8S
Molecular Mass:
112.20 g/mol
Names and Synonyms:
2,4-Dimethylthiophene
Thiophene, 2,4-dimethyl-
2,4-Dimethylthiophene
Identifiers:
SMILES:
Cc1csc(C)c1
InChI:
InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3
Key Properties
Boiling Point
140.7 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.20 g/mol | CAS Common Chemistry |
| 112.19699999999999 g/mol | RDKit | |
| 112.034671256 g/mol | RDKit | |
| Boiling Point | 140.7 °C | CAS Common Chemistry |
| Canonical SMILES | S1C=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CPULIKNSOUFMPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dimethylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3649400000000007 | RDKit |
| Molar Refractivity | 33.79299999999999 | RDKit |
