Back to Search
Molecule
6-Nitro-2(3H)-Benzothiazolethione
CAS: 4845-58-3 · C7H4N2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4845-58-3
- Molecular Formula
- C7H4N2O2S2
- Molecular Mass
- 212.26 g/mol
Identifiers
CAS Registry Number
4845-58-3
SMILES
O=[N+]([O-])c1ccc2nc(S)sc2c1
InChI Key
QPOZGXKWWKLJDK-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)
Names and Synonyms
- 6-Nitro-2(3H)-Benzothiazolethione Synonym
- 2(3H)-Benzothiazolethione, 6-nitro- Synonym
- 2-Benzothiazolinethione, 6-nitro- Synonym
- 2-Benzothiazolethiol, 6-nitro- Synonym
- Benzothiazole, 2-mercapto-6-nitro- Synonym
- 6-Nitro-2(3H)-benzothiazolethione Synonym
- 2-Mercapto-6-nitrobenzothiazole Synonym
- 6-Nitro-2-mercaptobenzothiazole Synonym
- 6-Nitrobenzothiazole-2-thiol Synonym
- 6-Nitro-2-benzothiazolinethione Synonym
- NSC 2630 Synonym
- SKA 6 Synonym
- 6-Nitro-2-mercaptobenzo[d]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.26 g/mol | CAS Common Chemistry |
| 212.255 g/mol | RDKit | |
| 214.134 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C2NC(=S)SC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QPOZGXKWWKLJDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226 °C | CAS Common Chemistry |
| Name | 6-Nitro-2(3H)-benzothiazolethione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| LogP | 2.4932 | RDKit |
| Molar Refractivity | 53.526400000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.971419368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 212.26 g/mol. Edit any field — others recompute live.
