Back to Search
3,5-Dinitro-2-Thiophenamine
CAS: 2045-70-7 | C4H3N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2045-70-7
Molecular Formula:
C4H3N3O4S
Molecular Mass:
189.15 g/mol
Names and Synonyms:
3,5-Dinitro-2-Thiophenamine
2-Thiophenamine, 3,5-dinitro-
3,5-Dinitro-2-thiophenamine
2-Amino-3,5-dinitrothiophene
Identifiers:
SMILES:
Nc1sc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C4H3N3O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H,5H2
Key Properties
Melting Point
178.9-180.8 °C
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 | 189.15 g/mol | CAS Common Chemistry |
| 189.152 g/mol | RDKit | |
| 188.984426576 g/mol | RDKit | |
| 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 |
| LogP | 1.1466999999999998 | RDKit |
| Molar Refractivity | 42.04019999999999 | RDKit |
