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Molecule
2-Propylthiophene
CAS: 1551-27-5 · C7H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1551-27-5
- Molecular Formula
- C7H10S
- Molecular Mass
- 126.22 g/mol
Identifiers
CAS Registry Number
1551-27-5
SMILES
CCCc1cccs1
InChI Key
BTXIJTYYMLCUHI-UHFFFAOYSA-N
InChI
InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
Names and Synonyms
- 2-Propylthiophene Synonym
- Thiophene, 2-propyl- Synonym
- 2-Propylthiophene Synonym
- 2-n-Propylthiophene Synonym
- NSC 82326 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.22 g/mol | CAS Common Chemistry |
| 126.22399999999996 g/mol | RDKit | |
| 126.224 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9683 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 158 °C | CAS Common Chemistry |
| Canonical SMILES | S1C=CC=C1CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTXIJTYYMLCUHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.7006000000000014 | RDKit |
| 2.7006 | RDKit | |
| Molar Refractivity | 38.31400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 126.05032132 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
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Quick conversion
MW = 126.22 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10S.
