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2-Propylthiophene
CAS: 1551-27-5 | C7H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1551-27-5
Molecular Formula:
C7H10S
Molecular Weight:
126.22399999999996 g/mol
Names and Synonyms:
2-Propylthiophene
Thiophene, 2-propyl-
2-Propylthiophene
2-n-Propylthiophene
NSC 82326
Identifiers:
SMILES:
CCCc1cccs1
InChI:
InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 126.22 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database | |
| cas-boiling-point | 158 °C | Legacy Database | |
| cas-canonical-smile | S1C=CC=C1CCC | Legacy Database | |
| cas-density | 0.9683 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=BTXIJTYYMLCUHI-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-Propylthiophene | Legacy Database | |
| LogP | 2.7006000000000014 | RDKit | |
| Molecular | Molecular Weight | 126.22399999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 126.05032132 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Molar | Molar Refractivity | 38.31400000000001 | RDKit |
