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Molecule
Mercaptobenzimidazole
CAS: 583-39-1 · C7H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 583-39-1
- Molecular Formula
- C7H6N2S
- Molecular Mass
- 150.21 g/mol
Identifiers
CAS Registry Number
583-39-1
SMILES
Sc1nc2ccccc2[nH]1
InChI Key
YHMYGUUIMTVXNW-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
Names and Synonyms
- Mercaptobenzimidazole Common Name
- 2H-Benzimidazole-2-thione, 1,3-dihydro- Synonym
- 2-Benzimidazolethiol Synonym
- 2-Benzimidazolinethione Synonym
- 1,3-Dihydro-2H-benzimidazole-2-thione Synonym
- 2-Mercaptobenzimidazole Synonym
- 1H-Benzimidazole-2-thiol Synonym
- ASM MB Synonym
- 2-Thiobenzimidazole Synonym
- Antioxidant MB Synonym
- o-Phenylenethiourea Synonym
- Antigene MB Synonym
- Permanax 21 Synonym
- 2-Benzimidazolethione Synonym
- Vulkanox MB Synonym
- AO-MB Synonym
- Nocrac MB Synonym
- Vulkanox MBI Synonym
- G 580 Synonym
- 2-Mercapto-1H-benzimidazole Synonym
- Antioxidant MB/K Synonym
- MB/K Synonym
- Antage MB Synonym
- Sumilizer MB Synonym
- MB Synonym
- 2,3-Dihydro-1H-benzimidazole-2-thione Synonym
- Nonflex MB Synonym
- 1,3-Dihydro-2H-benzoimidazole-2-thione Synonym
- NSC 186246 Synonym
- NSC 21414 Synonym
- Benzimidazolin-2-thione Synonym
- Sandant MB Synonym
- Vulkanox MG Synonym
- 1H-Benzo[d]imidazole-2(3H)-thione Synonym
- Curekind MBI/B Synonym
- 1H-Benzo[d]imidazole-2-thiol Synonym
- 2-Sulfhydrylbenzimidazole Synonym
- MBI 80 Synonym
- Rhenogran MBI 80 Synonym
- 1,3-Dihydrobenzimidazole-2-thione Synonym
- 1H-Benzoimidazole-2-thiol Synonym
- 1H-1,3-Benzodiazole-2-thiol Synonym
- 1,3-Dihydro-benzoimidazole-2-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.21 g/mol | CAS Common Chemistry |
| 150.206 g/mol | RDKit | |
| 151.084 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mercaptobenzimidazole | CAS Common Chemistry |
| Canonical SMILES | S=C1NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YHMYGUUIMTVXNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 298 °C | CAS Common Chemistry |
| Name | 2-Mercaptobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 1.8515999999999995 | RDKit |
| 1.8516 | RDKit | |
| Molar Refractivity | 43.345700000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 150.025169192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 150.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2S.
