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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 Weight:
167.25799999999998 g/mol
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
Identifiers:
SMILES:
Sc1nc2ccccc2s1
InChI:
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 167.26 g/mol | Legacy Database |
| density | 1.42 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Mercaptobenzothiazole None | Legacy Database |
| cas-canonical-smile | S=C1SC=2C=CC=CC2N1 None | Legacy Database |
| cas-density | 1.42 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=YXIWHUQXZSMYRE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 180.2-181.7 °C None | Legacy Database |
| cas-name | 2-Mercaptobenzothiazole None | Legacy Database |
| wikipedia-name | Mercaptobenzothiazole None | Legacy Database |
| LogP | 2.585 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 167.25799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 166.98634116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.87200000000002 | RDKit |