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Mercaptobenzimidazole
CAS: 583-39-1 | C7H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
583-39-1
Molecular Formula:
C7H6N2S
Molecular Weight:
150.206 g/mol
Names and Synonyms:
Mercaptobenzimidazole
1,3-Dihydro-benzoimidazole-2-thione
1H-1,3-Benzodiazole-2-thiol
1H-Benzoimidazole-2-thiol
1,3-Dihydrobenzimidazole-2-thione
Rhenogran MBI 80
MBI 80
2-Sulfhydrylbenzimidazole
1H-Benzo[d]imidazole-2-thiol
Curekind MBI/B
1H-Benzo[d]imidazole-2(3H)-thione
Vulkanox MG
Sandant MB
Benzimidazolin-2-thione
NSC 21414
NSC 186246
1,3-Dihydro-2H-benzoimidazole-2-thione
Nonflex MB
2,3-Dihydro-1H-benzimidazole-2-thione
MB
Sumilizer MB
Antage MB
MB/K
Antioxidant MB/K
2-Mercapto-1H-benzimidazole
G 580
Vulkanox MBI
Nocrac MB
AO-MB
Vulkanox MB
2-Benzimidazolethione
Permanax 21
Antigene MB
o-Phenylenethiourea
Antioxidant MB
2-Thiobenzimidazole
ASM MB
1H-Benzimidazole-2-thiol
2-Mercaptobenzimidazole
1,3-Dihydro-2H-benzimidazole-2-thione
2-Benzimidazolinethione
2-Benzimidazolethiol
2H-Benzimidazole-2-thione, 1,3-dihydro-
Identifiers:
SMILES:
Sc1nc2ccccc2[nH]1
InChI:
InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
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 | 150.21 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Mercaptobenzimidazole None | Legacy Database |
| cas-canonical-smile | S=C1NC=2C=CC=CC2N1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=YHMYGUUIMTVXNW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 298 °C None | Legacy Database |
| cas-name | 2-Mercaptobenzimidazole None | Legacy Database |
| wikipedia-name | Mercaptobenzimidazole None | Legacy Database |
| LogP | 1.8515999999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.206 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.025169192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 28.68 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.345700000000015 | RDKit |
