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Molecule
NSC 218452
CAS: 3347-22-6 · C14H4N2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3347-22-6
- Molecular Formula
- C14H4N2O2S2
- Molecular Mass
- 296.33 g/mol
Identifiers
CAS Registry Number
3347-22-6
SMILES
N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N
InChI Key
PYZSVQVRHDXQSL-UHFFFAOYSA-N
InChI
InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H
Names and Synonyms
- NSC 218452 Synonym
- Delan WG Synonym
- Delan 700WG Synonym
- Dithianon Synonym
- Naphtho[2,3-b]-1,4-dithiin-2,3-dicarbonitrile, 5,10-dihydro-5,10-dioxo- Synonym
- Naphtho[2,3-b]-p-dithiin-2,3-dicarbonitrile, 5,10-dihydro-5,10-dioxo- Synonym
- 5,10-Dihydro-5,10-dioxonaphtho[2,3-b]-1,4-dithiin-2,3-dicarbonitrile Synonym
- MV 119A Synonym
- Dithianon Synonym
- Stauffer MV 119A Synonym
- Delan WP Synonym
- Delan (fungicide) Synonym
- 2,3-Dicyano-1,4-dithiaanthraquinone Synonym
- 2,3-Dinitrilo-1,4-dithiaanthraquinone Synonym
- Dithianone Synonym
- Thynon Synonym
- 1,4-Dithiaanthraquinone-2,3-dicarbonitrile Synonym
- 2,3-Dinitrilo-1,4-dithia-9,10-anthraquinone Synonym
- Delan Synonym
- Delan-Col Synonym
- Delan 75SC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.33 g/mol | CAS Common Chemistry |
| 296.33200000000005 g/mol | RDKit | |
| 296.332 g/mol | RDKit | |
| 299.096 g/mol | chempirical lib | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.55 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC=1SC=2C(=O)C=3C=CC=CC3C(=O)C2SC1C#N | CAS Common Chemistry |
| InChI | InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=PYZSVQVRHDXQSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | Dithianon | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.72 Ų | RDKit |
| LogP | 2.1513400000000003 | RDKit |
| 2.1513 | RDKit | |
| Molar Refractivity | 76.972 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 295.971419368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 296.33 g/mol; density = 1.550 g/mL. Edit any field — others recompute live.
