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1,3,5-Triazine-2,4,6(1H,3H,5H)-Trithione, Sodium Salt (1:3)
CAS: 17766-26-6 | C3H3N3Na3S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17766-26-6
Molecular Formula:
C3H3N3Na3S3
Molecular Mass:
246.25 g/mol
Names and Synonyms:
1,3,5-Triazine-2,4,6(1H,3H,5H)-Trithione, Sodium Salt (1:3)
1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione, sodium salt (1:3)
s-Triazine-2,4,6-trithiol, trisodium salt
1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione, trisodium salt
2,4,6-Trimercapto-s-triazine trisodium salt
Sodium trithiocyanurate
Trithiocyanuric acid trisodium salt
Trisodium 1,3,5-triazine-2,4,6-trithiolate
Trisodium trithiocyanurate
Sevar 2000
Trimercapto-s-triazine trisodium salt
Trisodium trithiocyanuric acid
1,3,5-Triazine-2,4,6-trithiol trisodium
Santhiol N-W
TMT 18
1,3,5-Triazine-2,4,6-trithiol trisodium salt
2,4,6-Trimercapto-1,3,5-triazine trisodium salt
sym-Triazinetrithiol trisodium salt
Sodium thiocyanurate
Identifiers:
SMILES:
Sc1nc(S)nc(S)n1.[Na].[Na].[Na]
InChI:
InChI=1S/C3H3N3S3.3Na/c7-1-4-2(8)6-3(9)5-1;;;/h(H3,4,5,6,7,8,9);;;
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 | 246.25 g/mol | CAS Common Chemistry |
| 246.24900000000005 g/mol | RDKit | |
| 245.91821793599996 g/mol | RDKit | |
| Canonical SMILES | [Na].S=C1NC(=S)NC(=S)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N3S3.3Na/c7-1-4-2(8)6-3(9)5-1;;;/h(H3,4,5,6,7,8,9);;; | CAS Common Chemistry |
| InChI Key | InChIKey=YQHCWFVOBRIHOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione, sodium salt (1:3) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| LogP | -0.4047000000000001 | RDKit |
| Molar Refractivity | 58.845000000000006 | RDKit |
