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Molecule
2-Mercapto-5-Methylbenzimidazole
CAS: 27231-36-3 · C8H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27231-36-3
- Molecular Formula
- C8H8N2S
- Molecular Mass
- 164.23 g/mol
Identifiers
CAS Registry Number
27231-36-3
SMILES
Cc1ccc2nc(S)[nH]c2c1
InChI Key
CWIYBOJLSWJGKV-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
Names and Synonyms
- 2-Mercapto-5-Methylbenzimidazole Systematic Name
- 2H-Benzimidazole-2-thione, 1,3-dihydro-5-methyl- Synonym
- 2-Benzimidazolinethione, 5-methyl- Synonym
- 2-Benzimidazolethiol, 5(or 6)-methyl- Synonym
- 1,3-Dihydro-5-methyl-2H-benzimidazole-2-thione Synonym
- 2-Mercapto-5-methylbenzimidazole Synonym
- 5-Methyl-2-mercaptobenzimidazole Synonym
- 5-Methylbenzimidazole-2-thiol Synonym
- 5-Methylbenzimidazoline-2-thione Synonym
- 2-Mercapto-5-methyl-1H-benzimidazole Synonym
- NSC 231400 Synonym
- 5-Methyl-2-mercapto-1H-benzimidazole Synonym
- 5-Methyl-1H-benzimidazole-2-thiol Synonym
- 2-Mercapto-5-methylbenzimidaole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.23 g/mol | CAS Common Chemistry |
| 164.233 g/mol | RDKit | |
| 165.234 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NC2=CC=C(C=C2N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CWIYBOJLSWJGKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290-292 °C | CAS Common Chemistry |
| Name | 2-Mercapto-5-methylbenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.1600199999999994 | RDKit |
| 2.16 | RDKit | |
| Molar Refractivity | 48.08270000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 164.040819256 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 = 164.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2S.
