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Thionine
CAS: 581-64-6 | C12H10ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
581-64-6
Molecular Formula:
C12H10ClN3S
Molecular Mass:
263.75 g/mol
Names and Synonyms:
Thionine
Phenothiazin-5-ium, 3,7-diamino-, chloride (1:1)
Phenothiazin-5-ium, 3,7-diamino-, chloride
3,7-Diaminophenazathionium chloride
C.I. 52000
Lauth's violet
Thionine
Thionin
Cyanine
Katalysin
Thionin chloride
Thionin (dye)
Thionine chloride
3,7-Diamino-5λ4-phenothiazin-5-ylium chloride
3,7-Diaminophenothiazin-5-iumchloride
Identifiers:
SMILES:
Nc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]
InChI:
InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1
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 | 263.75 g/mol | CAS Common Chemistry |
| 263.75300000000004 g/mol | RDKit | |
| 263.028396 g/mol | RDKit | |
| Canonical SMILES | [Cl-].N=1C2=CC=C(N)C=C2[S+]=C3C=C(N)C=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ANRHNWWPFJCPAZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Thionine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 64.92999999999999 Ų | RDKit |
| LogP | -0.10100000000000015 | RDKit |
| Molar Refractivity | 70.3578 | RDKit |
