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Molecule
Thionine Acetate
CAS: 78338-22-4 · C14H13N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78338-22-4
- Molecular Formula
- C14H13N3O2S
- Molecular Mass
- 287.34 g/mol
Identifiers
CAS Registry Number
78338-22-4
SMILES
CC(=O)[O-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1
InChI Key
OWXBIRAFHWASMS-UHFFFAOYSA-M
InChI
InChI=1S/C12H10N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6H,13-14H2;1H3,(H,3,4)/q+1;/p-1
Names and Synonyms
- Thionine Acetate Common Name
- Phenothiazin-5-ium, 3,7-diamino-, acetate (1:1) Synonym
- Phenothiazin-5-ium, 3,7-diamino-, acetate Synonym
- 3,7-Diaminophenothiazin-5-ium acetate Synonym
- Thionine acetate Synonym
- Thionin acetate Synonym
- 3,7-Diamino-5λ4-phenothiazin-5-ylium acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.34 g/mol | CAS Common Chemistry |
| 287.344 g/mol | RDKit | |
| 287.337 g/mol | chempirical lib | |
| Canonical SMILES | O=C([O-])C.N=1C2=CC=C(N)C=C2[S+]=C3C=C(N)C=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6H,13-14H2;1H3,(H,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=OWXBIRAFHWASMS-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Thionine acetate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 105.05999999999999 Ų | RDKit |
| 105.06 Ų | RDKit | |
| LogP | 1.6511999999999996 | RDKit |
| 1.6512 | RDKit | |
| Molar Refractivity | 81.03880000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 287.072847656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 287.34 g/mol. Edit any field — others recompute live.
