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2-Methylthiophene
CAS: 554-14-3 | C5H6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
554-14-3
Molecular Formula:
C5H6S
Molecular Mass:
98.17 g/mol
Names and Synonyms:
2-Methylthiophene
Thiophene, 2-methyl-
2-Methylthiophene
α-Methylthiophene
2-Thienylmethane
Identifiers:
SMILES:
Cc1cccs1
InChI:
InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
Key Properties
Boiling Point
112.6 °C
CAS Common Chemistry
Melting Point
-63.4 °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 |
| 98.17000000000002 g/mol | RDKit | |
| 98.019021192 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0168 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methylthiophene | CAS Common Chemistry |
| Boiling Point | 112.6 °C | CAS Common Chemistry |
| Canonical SMILES | S1C=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XQQBUAPQHNYYRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -63.4 °C | CAS Common Chemistry |
| Name | 2-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 | 29.05599999999999 | RDKit |
