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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 Mass:
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
Key Properties
Boiling Point
115.5 °C
CAS Common Chemistry
Melting Point
-69 °C
CAS Common Chemistry
Density
1.02 g/cm³
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 | 98.17 g/mol | CAS Common Chemistry |
| 98.019021192 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0220 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methylthiophene | CAS Common Chemistry |
| Boiling Point | 115.5 °C | CAS Common Chemistry |
| Canonical SMILES | S1C=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QENGPZGAWFQWCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -69 °C | CAS Common Chemistry |
| Name | 3-Methylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.05652 | RDKit |
| Molar Refractivity | 29.055999999999994 | RDKit |
