Back to Search
Molecule
2,3-Dimethylthiophene
CAS: 632-16-6 · C6H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 632-16-6
- Molecular Formula
- C6H8S
- Molecular Mass
- 112.20 g/mol
Identifiers
CAS Registry Number
632-16-6
SMILES
Cc1ccsc1C
InChI Key
BZYUMXXOAYSFOW-UHFFFAOYSA-N
InChI
InChI=1S/C6H8S/c1-5-3-4-7-6(5)2/h3-4H,1-2H3
Names and Synonyms
- 2,3-Dimethylthiophene Systematic Name
- Thiophene, 2,3-dimethyl- Synonym
- 2,3-Dimethylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.20 g/mol | CAS Common Chemistry |
| 112.197 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0021 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 141.6 °C | CAS Common Chemistry |
| Canonical SMILES | S1C=CC(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8S/c1-5-3-4-7-6(5)2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BZYUMXXOAYSFOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -49 °C | CAS Common Chemistry |
| Name | 2,3-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 | 2.36494 | RDKit |
| 2.3649 | RDKit | |
| Molar Refractivity | 33.79299999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 112.034671256 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 = 112.20 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8S.
