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Molecule
4,5,6,7-Tetrahydrothieno[3,2-C]Pyridine
CAS: 54903-50-3 · C7H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54903-50-3
- Molecular Formula
- C7H9NS
- Molecular Mass
- 139.22 g/mol
Identifiers
CAS Registry Number
54903-50-3
SMILES
c1cc2c(s1)CCNC2
InChI Key
OGUWOLDNYOTRBO-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NS/c1-3-8-5-6-2-4-9-7(1)6/h2,4,8H,1,3,5H2
Names and Synonyms
- 4,5,6,7-Tetrahydrothieno[3,2-C]Pyridine Systematic Name
- Thieno[3,2-c]pyridine, 4,5,6,7-tetrahydro- Synonym
- 4,5,6,7-Tetrahydrothieno[3,2-c]pyridine Synonym
- PCR 0665 Synonym
- 6,7-Dihydro-4H-thieno[3,2-c]pyridine Synonym
- 4,5,6,7-Tetrahydro-1H-thieno[3,2-c]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.22 g/mol | CAS Common Chemistry |
| 139.22299999999998 g/mol | RDKit | |
| 139.223 g/mol | RDKit | |
| 139.216 g/mol | chempirical lib | |
| Canonical SMILES | S1C=CC2=C1CCNC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NS/c1-3-8-5-6-2-4-9-7(1)6/h2,4,8H,1,3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OGUWOLDNYOTRBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5,6,7-Tetrahydrothieno[3,2-c]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.3938 | RDKit |
| Molar Refractivity | 39.72970000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 139.045570288 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.
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MW = 139.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NS.
