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Trithiocyanuric Acid
CAS: 638-16-4 | C3H3N3S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
638-16-4
Molecular Formula:
C3H3N3S3
Molecular Mass:
177.28 g/mol
Names and Synonyms:
Trithiocyanuric Acid
1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione
s-Triazine-2,4,6-trithiol
s-Triazine-2,4,6(1H,3H,5H)-trithione
Cyanuric acid, trithio-
Trithiocyanuric acid
2,4,6-Trimercapto-s-triazine
Thiocyanuric acid
2,4,6-Triazinetrithiol
1,3,5-Trimercaptotriazine
Trimercaptocyanuric acid
2,4,6-Trimercapto-1,3,5-triazine
s-Triazinetrithiol
1,3,5-Triazine-2,4,6-trithiol
Zisnet F
OF 100
TCY-MBA
Trimercapto-s-triazine
2,4,6-Trithiol-1,3,5-triazine
2,4,6-Trithio-5-azauracil
1,3,5-Triazine-2,4,6-trithione
Trimercaptotriazine
Zisnet FPT
Zeonet A
TCY
Nocceler TCA
2,4,6-Trimercaptotriazine
NSC 62071
NSC 65480
Rhenogran Triazine TM 70ECO
TM 70ECO
Actor TSH
Rhenogran Triazine TM 70AEMD
Taicros TMT
Tatcross TMT
TSH
Curekind TCY
TMT
1,3,5-Triazinane-2,4,6-trithione
Zisnet F-ET
Identifiers:
SMILES:
Sc1nc(S)nc(S)n1
InChI:
InChI=1S/C3H3N3S3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
Key Properties
Melting Point
>300 °C
CAS Common Chemistry
Density
1.35 g/cm³
CAS Common Chemistry
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 | 177.28 g/mol | CAS Common Chemistry |
| 177.27900000000002 g/mol | RDKit | |
| 176.948910096 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.3500 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S=C1NC(=S)NC(=S)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N3S3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WZRRRFSJFQTGGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Trithiocyanuric acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.7376999999999998 | RDKit |
| Molar Refractivity | 41.58300000000001 | RDKit |
