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Mercaptobenzothiazole
CAS: 149-30-4 | C7H5NS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 149-30-4
- Molecular Formula
- C7H5NS2
- Molecular Mass
- 167.26 g/mol
Identifiers
CAS Registry Number
149-30-4
SMILES
Sc1nc2ccccc2s1
InChI Key
YXIWHUQXZSMYRE-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
Names and Synonyms
- Mercaptobenzothiazole Synonym
- 2(3H)-Benzothiazolethione Synonym
- 2-Benzothiazolethiol Synonym
- 2-Benzothiazolinethione Synonym
- Captax Synonym
- MBT Synonym
- 2-Mercaptobenzothiazole Synonym
- 2-Mercaptobenzthiazole Synonym
- Mertax Synonym
- Nuodeb 84 Synonym
- Rotax Synonym
- Royal MBT Synonym
- Thiotax Synonym
- Mercaptobenzothiazole Synonym
- Pneumax MBT Synonym
- Mercaptobenzthiazole Synonym
- Soxinol M Synonym
- Vulkacit Mercapto Synonym
- Ekagom G Synonym
- Vulkacit M Synonym
- Kaptax Synonym
- Dermacid Synonym
- Accelerator M Synonym
- Kaptaks Synonym
- 2-MBT Synonym
- Mebetizole Synonym
- Mebithizol Synonym
- Vulkacit Mercapto/C Synonym
- Accel M Synonym
- 2-Benzothiazolyl mercaptan Synonym
- Nocceler M Synonym
- MBT (vulcanization accelerator) Synonym
- Aero Promoter 412 Synonym
- Sanceler M Synonym
- Vulkacit Mercapto/MG Synonym
- 2,3-Dihydrobenzothiazole-2-thione Synonym
- Mebetizol Synonym
- Wobezit M Synonym
- Nonflex NB Synonym
- Benz-1,3-thiazolidine-2-thione Synonym
- 1,3-Benzothiazole-2-thione Synonym
- Vulkafil ZN 94TT01 Synonym
- 2-Sulfanylbenzothiazole Synonym
- Nocceler M-P Synonym
- Perkacit MBT Synonym
- 1,3-Benzothiazole-2-thiol Synonym
- NSC 2041 Synonym
- Vulkacit Mercapto MG/C Synonym
- Aero 407 Synonym
- Sanceler M-G Synonym
- Benzothiazolethiol Synonym
- Benzo[d]thiazole-2-thiol Synonym
- 2-Mercapto-1H-benzothiazole Synonym
- Oricel M Synonym
- RU 3 Synonym
- Captax MBT Synonym
- DT 402 Synonym
- OCID Synonym
- M 2 Synonym
- M 2 (rust inhibitor) Synonym
- accelerator MBT Synonym
- NB Synonym
- Rubator MBT Synonym
- MBT-2 Synonym
- Accelerant M Synonym
- Rhenogran MBT 80 Synonym
- MBT 80 Synonym
- 2,3-Dihydro-1,3-benzothiazole-2-thione Synonym
- 2-Mercaptobenzo[d]thiazole Synonym
- Rhenogran MBT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.26 g/mol | CAS Common Chemistry |
| 167.25799999999998 g/mol | RDKit | |
| 167.258 g/mol | RDKit | |
| 169.137 g/mol | chempirical lib | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.42 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mercaptobenzothiazole | CAS Common Chemistry |
| Canonical SMILES | S=C1SC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YXIWHUQXZSMYRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180.2-181.7 °C | CAS Common Chemistry |
| Name | 2-Mercaptobenzothiazole | CAS Common Chemistry |
| Mercaptobenzothiazole | CAS Common Chemistry | |
| Heavy Atom Count | 10 | 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 | 2.585 | RDKit |
| Molar Refractivity | 46.87200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.98634116 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.
