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4,5,6,7-Tetrahydrothieno[3,2-C]Pyridine
CAS: 54903-50-3 | C7H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54903-50-3
Molecular Formula:
C7H9NS
Molecular Weight:
139.22299999999998 g/mol
Names and Synonyms:
4,5,6,7-Tetrahydrothieno[3,2-C]Pyridine
4,5,6,7-Tetrahydro-1H-thieno[3,2-c]pyridine
6,7-Dihydro-4H-thieno[3,2-c]pyridine
PCR 0665
4,5,6,7-Tetrahydrothieno[3,2-c]pyridine
Thieno[3,2-c]pyridine, 4,5,6,7-tetrahydro-
Identifiers:
SMILES:
c1cc2c(s1)CCNC2
InChI:
InChI=1S/C7H9NS/c1-3-8-5-6-2-4-9-7(1)6/h2,4,8H,1,3,5H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.22299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.045570288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3938 | RDKit |
| molecular_mass | 139.22 g/mol | Legacy Database |
| cas-canonical-smile | S1C=CC2=C1CCNC2 None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NS/c1-3-8-5-6-2-4-9-7(1)6/h2,4,8H,1,3,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OGUWOLDNYOTRBO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4,5,6,7-Tetrahydrothieno[3,2-c]pyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.72970000000001 | RDKit |
