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8-Quinolinethiol, Hydrochloride (1:1)
CAS: 34006-16-1 | C9H8ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34006-16-1
Molecular Formula:
C9H8ClNS
Molecular Mass:
197.69 g/mol
Names and Synonyms:
8-Quinolinethiol, Hydrochloride (1:1)
8-Quinolinethiol, hydrochloride (1:1)
8-Quinolinethiol, hydrochloride
Thiooxine hydrochloride
8-Mercaptoquinoline hydrochloride
Thioxine hydrochloride
8-Mecaptoquinoline hydrochloride
Identifiers:
SMILES:
Cl.Sc1cccc2cccnc12
InChI:
InChI=1S/C9H7NS.ClH/c11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-6,11H;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 | 197.69 g/mol | CAS Common Chemistry |
| 197.006597936 g/mol | RDKit | |
| Canonical SMILES | Cl.SC=1C=CC=C2C=CC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NS.ClH/c11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-6,11H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RWBSBQAUAJSGHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Quinolinethiol, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.9453000000000014 | RDKit |
| Molar Refractivity | 56.24300000000002 | RDKit |
