Back to Search
Thionine Acetate
CAS: 78338-22-4 | C14H13N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78338-22-4
Molecular Formula:
C14H13N3O2S
Molecular Mass:
287.34 g/mol
Names and Synonyms:
Thionine Acetate
Phenothiazin-5-ium, 3,7-diamino-, acetate (1:1)
Phenothiazin-5-ium, 3,7-diamino-, acetate
3,7-Diaminophenothiazin-5-ium acetate
Thionine acetate
Thionin acetate
3,7-Diamino-5λ4-phenothiazin-5-ylium acetate
Identifiers:
SMILES:
CC(=O)[O-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1
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
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 | 287.34 g/mol | CAS Common Chemistry |
| 287.344 g/mol | RDKit | |
| 287.072847656 g/mol | RDKit | |
| 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 |
| LogP | 1.6511999999999996 | RDKit |
| Molar Refractivity | 81.03880000000001 | RDKit |
