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Molecule
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
Identifiers
CAS Registry Number
34006-16-1
SMILES
Cl.Sc1cccc2cccnc12
InChI Key
RWBSBQAUAJSGHY-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NS.ClH/c11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-6,11H;1H
Names and Synonyms
- 8-Quinolinethiol, Hydrochloride (1:1) Synonym
- 8-Quinolinethiol, hydrochloride (1:1) Synonym
- 8-Quinolinethiol, hydrochloride Synonym
- Thiooxine hydrochloride Synonym
- 8-Mercaptoquinoline hydrochloride Synonym
- Thioxine hydrochloride Synonym
- 8-Mecaptoquinoline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.69 g/mol | CAS Common Chemistry |
| 199.573 g/mol | chempirical lib | |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.9453000000000014 | RDKit |
| 2.9453 | RDKit | |
| Molar Refractivity | 56.24300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.006597936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 197.69 g/mol. Edit any field — others recompute live.
