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Molecule
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
Identifiers
CAS Registry Number
581-64-6
SMILES
Nc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]
InChI Key
ANRHNWWPFJCPAZ-UHFFFAOYSA-M
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
Names and Synonyms
- Thionine Common Name
- Phenothiazin-5-ium, 3,7-diamino-, chloride (1:1) Synonym
- Phenothiazin-5-ium, 3,7-diamino-, chloride Synonym
- 3,7-Diaminophenazathionium chloride Synonym
- C.I. 52000 Synonym
- Lauth's violet Synonym
- Thionine Synonym
- Thionin Synonym
- Cyanine Synonym
- Katalysin Synonym
- Thionin chloride Synonym
- Thionin (dye) Synonym
- Thionine chloride Synonym
- 3,7-Diamino-5λ4-phenothiazin-5-ylium chloride Synonym
- 3,7-Diaminophenothiazin-5-iumchloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.75 g/mol | CAS Common Chemistry |
| 263.75300000000004 g/mol | RDKit | |
| 263.753 g/mol | RDKit | |
| 263.743 g/mol | chempirical lib | |
| 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 |
| 64.93 Ų | RDKit | |
| LogP | -0.10100000000000015 | RDKit |
| -0.101 | RDKit | |
| Molar Refractivity | 70.3578 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 263.028396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 263.75 g/mol. Edit any field — others recompute live.
