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Molecule
Thieno[3,2-C]Pyridine, 4,5,6,7-Tetrahydro-, Hydrochloride (1:1)
CAS: 28783-41-7 · C7H10ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28783-41-7
- Molecular Formula
- C7H10ClNS
- Molecular Mass
- 175.68 g/mol
Identifiers
CAS Registry Number
28783-41-7
SMILES
Cl.c1cc2c(s1)CCNC2
InChI Key
QMXCTKPNQFJZGK-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NS.ClH/c1-3-8-5-6-2-4-9-7(1)6;/h2,4,8H,1,3,5H2;1H
Names and Synonyms
- Thieno[3,2-C]Pyridine, 4,5,6,7-Tetrahydro-, Hydrochloride (1:1) Systematic Name
- Thieno[3,2-c]pyridine, 4,5,6,7-tetrahydro-, hydrochloride (1:1) Synonym
- Thieno[3,2-c]pyridine, 4,5,6,7-tetrahydro-, hydrochloride Synonym
- 4,5,6,7-Tetrahydrothieno[3,2-c]pyridine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.68 g/mol | CAS Common Chemistry |
| 175.684 g/mol | RDKit | |
| 175.674 g/mol | chempirical lib | |
| Canonical SMILES | Cl.S1C=CC2=C1CCNC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NS.ClH/c1-3-8-5-6-2-4-9-7(1)6;/h2,4,8H,1,3,5H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QMXCTKPNQFJZGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-230 °C | CAS Common Chemistry |
| Name | Thieno[3,2-c]pyridine, 4,5,6,7-tetrahydro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.8156 | RDKit |
| Molar Refractivity | 46.97770000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 175.022248 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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MW = 175.68 g/mol. Edit any field — others recompute live.
