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Molecule
2-Mercapto-5-Methoxybenzimidazole
CAS: 37052-78-1 · C8H8N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37052-78-1
- Molecular Formula
- C8H8N2OS
- Molecular Mass
- 180.23 g/mol
Identifiers
CAS Registry Number
37052-78-1
SMILES
COc1ccc2nc(S)[nH]c2c1
InChI Key
KOFBRZWVWJCLGM-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)
Names and Synonyms
- 2-Mercapto-5-Methoxybenzimidazole Systematic Name
- 2-Mercapto-5-methoxybenzimidazole Synonym
- 5-Methoxy-2-mercaptobenzimidazole Synonym
- 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione Synonym
- 5-Methoxy-1H-benzoimidazole-2-thiol Synonym
- 2-Thio-5-methoxy-1H-benzimidazole Synonym
- 1,3-Dihydro-5-methoxybenzimidazole-2-thione Synonym
- 5-Methoxy-2-mercapto-1H-benzimidazole Synonym
- 2H-Benzimidazole-2-thione, 1,3-dihydro-5-methoxy- Synonym
- 1,3-Dihydro-5-methoxy-2H-benzimidazole-2-thione Synonym
- 5-Methoxy-2-benzimidazolethiol Synonym
- 2-Mercapto-5-methoxy-1H-benzimidazole Synonym
- 5-Methoxy-1H-benzimidazole-2-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.23 g/mol | CAS Common Chemistry |
| 180.23200000000003 g/mol | RDKit | |
| 180.232 g/mol | RDKit | |
| 181.233 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NC2=CC=C(OC)C=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KOFBRZWVWJCLGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-256 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 2-Mercapto-5-methoxybenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.91 Ų | RDKit |
| LogP | 1.8601999999999996 | RDKit |
| 1.8602 | RDKit | |
| Molar Refractivity | 49.897700000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 180.035733876 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.
External Resources
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MW = 180.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2OS.
