Back to Search
Molecule
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
Identifiers
CAS Registry Number
616-44-4
SMILES
Cc1ccsc1
InChI Key
QENGPZGAWFQWCZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
Names and Synonyms
- 3-Methylthiophene Synonym
- Thiophene, 3-methyl- Synonym
- 3-Methylthiophene Synonym
- 3-Thiotolene Synonym
- β-Methylthiophene Synonym
- NSC 65439 Synonym
- 3-Thienylmethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.17 g/mol | CAS Common Chemistry |
| 186.997 g/mol | chempirical lib | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0220 g/cm3 @ 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 |
| 2.0565 | RDKit | |
| Molar Refractivity | 29.055999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 98.019021192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 98.17 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
