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5,6,7,7A-Tetrahydrothieno[3,2-C]Pyridin-2(4H)-One Hydrochloride (1:1)
CAS: 115473-15-9 | C7H10ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115473-15-9
Molecular Formula:
C7H10ClNOS
Molecular Mass:
191.68 g/mol
Names and Synonyms:
5,6,7,7A-Tetrahydrothieno[3,2-C]Pyridin-2(4H)-One Hydrochloride (1:1)
Thieno[3,2-c]pyridin-2(4H)-one, 5,6,7,7a-tetrahydro-, hydrochloride (1:1)
Thieno[3,2-c]pyridin-2(4H)-one, 5,6,7,7a-tetrahydro-, hydrochloride
5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one hydrochloride (1:1)
2H,4H,5H,6H,7H,7aH-Thieno[3,2-c]pyridin-2-one hydrochloride
Identifiers:
SMILES:
Cl.O=C1C=C2CNCCC2S1
InChI:
InChI=1S/C7H9NOS.ClH/c9-7-3-5-4-8-2-1-6(5)10-7;/h3,6,8H,1-2,4H2;1H
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.68 g/mol | CAS Common Chemistry |
| 191.683 g/mol | RDKit | |
| 191.01716262 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1SC2C(=C1)CNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NOS.ClH/c9-7-3-5-4-8-2-1-6(5)10-7;/h3,6,8H,1-2,4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PUQKTVAKLPDUAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 0.9699 | RDKit |
| Molar Refractivity | 49.20370000000002 | RDKit |
