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2-(3-Thienyl)Pyrrolidine
CAS: 298690-85-4 | C8H11NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
298690-85-4
Molecular Formula:
C8H11NS
Molecular Weight:
153.25 g/mol
Names and Synonyms:
2-(3-Thienyl)Pyrrolidine
Pyrrolidine, 2-(3-thienyl)-
2-(3-Thienyl)pyrrolidine
2-Thiophen-3-ylpyrrolidine
2-(Thiophen-3-yl)pyrrolidine
Identifiers:
SMILES:
c1cc(C2CCCN2)cs1
InChI:
InChI=1S/C8H11NS/c1-2-8(9-4-1)7-3-5-10-6-7/h3,5-6,8-9H,1-2,4H2
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 |
|---|---|---|---|
| Molecular | Molecular Weight | 153.25 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.061220352 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 12.03 Ų | RDKit |
| Physical Properties | LogP | 2.1726 | RDKit |
| molecular_mass | 153.25 g/mol | Legacy Database | |
| cas-canonical-smile | S1C=CC(=C1)C2NCCC2 | Legacy Database | |
| cas-inchi | InChI=1S/C8H11NS/c1-2-8(9-4-1)7-3-5-10-6-7/h3,5-6,8-9H,1-2,4H2 | Legacy Database | |
| cas-inchi-key | InChIKey=XXZBVULUYZUNDS-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-(3-Thienyl)pyrrolidine | Legacy Database | |
| Molar | Molar Refractivity | 44.29670000000002 | RDKit |
