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Molecule
6-Amino-2-Mercaptobenzothiazole
CAS: 7442-07-1 · C7H6N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7442-07-1
- Molecular Formula
- C7H6N2S2
- Molecular Mass
- 182.27 g/mol
Identifiers
CAS Registry Number
7442-07-1
SMILES
Nc1ccc2nc(S)sc2c1
InChI Key
IDPNFKLUBIKHSW-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2S2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
Names and Synonyms
- 6-Amino-2-Mercaptobenzothiazole Systematic Name
- 2(3H)-Benzothiazolethione, 6-amino- Synonym
- 2-Benzothiazolethiol, 6-amino- Synonym
- Benzothiazole, 6-amino-2-mercapto- Synonym
- 6-Amino-2(3H)-benzothiazolethione Synonym
- 6-Amino-2-mercaptobenzothiazole Synonym
- 6-Amino-2-benzothiazolethiol Synonym
- 6-Amino-2-benzothiazolinethione Synonym
- 6-Amino-1,3-benzothiazole-2-thiol Synonym
- NSC 45347 Synonym
- NSC 7916 Synonym
- 6-Amino-1,3-benzothiazole-2(3H)-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.27 g/mol | CAS Common Chemistry |
| 182.273 g/mol | RDKit | |
| 184.152 g/mol | chempirical lib | |
| Canonical SMILES | S=C1SC2=CC(N)=CC=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2S2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IDPNFKLUBIKHSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260-262 °C | CAS Common Chemistry |
| Name | 6-Amino-2-mercaptobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 2.1672000000000002 | RDKit |
| 2.1672 | RDKit | |
| Molar Refractivity | 51.284400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.997240192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 182.27 g/mol. Edit any field — others recompute live.
