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Molecule
3,5-Dinitro-2-Thiophenamine
CAS: 2045-70-7 · C4H3N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2045-70-7
- Molecular Formula
- C4H3N3O4S
- Molecular Mass
- 189.15 g/mol
Identifiers
CAS Registry Number
2045-70-7
SMILES
Nc1sc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
DZRZHFOFVWAKGT-UHFFFAOYSA-N
InChI
InChI=1S/C4H3N3O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H,5H2
Names and Synonyms
- 3,5-Dinitro-2-Thiophenamine Synonym
- 2-Thiophenamine, 3,5-dinitro- Synonym
- 3,5-Dinitro-2-thiophenamine Synonym
- 2-Amino-3,5-dinitrothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.15 g/mol | CAS Common Chemistry |
| 189.152 g/mol | RDKit | |
| 191.038 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1SC(N)=C(C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C4H3N3O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DZRZHFOFVWAKGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178.9-180.8 °C | CAS Common Chemistry |
| Name | 3,5-Dinitro-2-thiophenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.30000000000001 Ų | RDKit |
| 112.3 Ų | RDKit | |
| 102.62 Ų | chempirical lib | |
| LogP | 1.1466999999999998 | RDKit |
| 1.1467 | RDKit | |
| Molar Refractivity | 42.04019999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.984426576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 189.15 g/mol. Edit any field — others recompute live.
