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Molecule
2-Mercaptobenzothiazole Sodium Salt
CAS: 2492-26-4 · C7H5NNaS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2492-26-4
- Molecular Formula
- C7H5NNaS2
- Molecular Mass
- 190.25 g/mol
Identifiers
CAS Registry Number
2492-26-4
SMILES
Sc1nc2ccccc2s1.[Na]
InChI Key
KRXFTOUYGXMRRU-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);
Names and Synonyms
- 2-Mercaptobenzothiazole Sodium Salt Synonym
- 2(3H)-Benzothiazolethione, sodium salt (1:1) Synonym
- 2(3H)-Benzothiazolethione, sodium salt Synonym
- Sodium, (2-benzothiazolylthio)- Synonym
- Benzothiazole, 2-mercapto-, sodium deriv. Synonym
- Duodex Synonym
- 2-Mercaptobenzothiazole sodium salt Synonym
- Sodium 2-mercaptobenzothiazole Synonym
- Sodium 2-benzothiazolethiolate Synonym
- Nacap Synonym
- Sodium 2-benzothiazolethioate Synonym
- Sodium 2-mercaptobenzothiazolate Synonym
- 2-Benzothiazolethiol sodium salt Synonym
- Sodium MBT Synonym
- Sanbit N-G Synonym
- Sodium 2-benzothiazolylthiolate Synonym
- Norust GL 50 Synonym
- Sodium 2(3H)-benzothiazolethione Synonym
- 1,3-Benzothiazol-2-ylsulfanylsodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.25 g/mol | CAS Common Chemistry |
| 190.248 g/mol | RDKit | |
| 193.135 g/mol | chempirical lib | |
| Canonical SMILES | [Na].S=C1SC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=KRXFTOUYGXMRRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 2-Mercaptobenzothiazole sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.2041999999999993 | RDKit |
| 2.2042 | RDKit | |
| Molar Refractivity | 52.62600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.97611043999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
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MW = 190.25 g/mol. Edit any field — others recompute live.
