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Molecule
Trithiocyanuric Acid
CAS: 638-16-4 · C3H3N3S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 638-16-4
- Molecular Formula
- C3H3N3S3
- Molecular Mass
- 177.28 g/mol
Identifiers
CAS Registry Number
638-16-4
SMILES
Sc1nc(S)nc(S)n1
InChI Key
WZRRRFSJFQTGGB-UHFFFAOYSA-N
InChI
InChI=1S/C3H3N3S3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
Names and Synonyms
- Trithiocyanuric Acid Common Name
- Zisnet F Synonym
- 1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione Synonym
- s-Triazine-2,4,6-trithiol Synonym
- s-Triazine-2,4,6(1H,3H,5H)-trithione Synonym
- Cyanuric acid, trithio- Synonym
- Trithiocyanuric acid Synonym
- 2,4,6-Trimercapto-s-triazine Synonym
- Thiocyanuric acid Synonym
- 2,4,6-Triazinetrithiol Synonym
- 1,3,5-Trimercaptotriazine Synonym
- Trimercaptocyanuric acid Synonym
- 2,4,6-Trimercapto-1,3,5-triazine Synonym
- s-Triazinetrithiol Synonym
- 1,3,5-Triazine-2,4,6-trithiol Synonym
- OF 100 Synonym
- TCY-MBA Synonym
- Trimercapto-s-triazine Synonym
- 2,4,6-Trithiol-1,3,5-triazine Synonym
- 2,4,6-Trithio-5-azauracil Synonym
- 1,3,5-Triazine-2,4,6-trithione Synonym
- Trimercaptotriazine Synonym
- Zisnet FPT Synonym
- Zeonet A Synonym
- TCY Synonym
- Nocceler TCA Synonym
- 2,4,6-Trimercaptotriazine Synonym
- NSC 62071 Synonym
- NSC 65480 Synonym
- Rhenogran Triazine TM 70ECO Synonym
- TM 70ECO Synonym
- Actor TSH Synonym
- Rhenogran Triazine TM 70AEMD Synonym
- Taicros TMT Synonym
- Tatcross TMT Synonym
- TSH Synonym
- Curekind TCY Synonym
- TMT Synonym
- 1,3,5-Triazinane-2,4,6-trithione Synonym
- Zisnet F-ET Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.28 g/mol | CAS Common Chemistry |
| 177.27900000000002 g/mol | RDKit | |
| 177.279 g/mol | RDKit | |
| 179.151 g/mol | chempirical lib | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.3500 g/cm3 @ 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 |
| 0.7377 | RDKit | |
| Molar Refractivity | 41.58300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 176.948910096 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 |
|---|
200 ppm
180
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140
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100
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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.
External Resources
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MW = 177.28 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
