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Molecule
5-Ethoxy-2-Mercaptobenzimidazole
CAS: 55489-15-1 · C9H10N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55489-15-1
- Molecular Formula
- C9H10N2OS
- Molecular Mass
- 194.26 g/mol
Identifiers
CAS Registry Number
55489-15-1
SMILES
CCOc1ccc2nc(S)[nH]c2c1
InChI Key
WUSCBOFBIYZVCQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)11-9(13)10-7/h3-5H,2H2,1H3,(H2,10,11,13)
Names and Synonyms
- 5-Ethoxy-2-Mercaptobenzimidazole Systematic Name
- 2H-Benzimidazole-2-thione, 5-ethoxy-1,3-dihydro- Synonym
- 5-Ethoxy-1,3-dihydro-2H-benzimidazole-2-thione Synonym
- 5-Ethoxy-2-mercaptobenzimidazole Synonym
- 5-Ethoxy-1H-benzimidazole-2-thiol Synonym
- 5-Ethoxybenzimidazole-2-thiol Synonym
- 2-Mercapto-5-ethoxybenzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.26 g/mol | CAS Common Chemistry |
| 194.25900000000001 g/mol | RDKit | |
| 194.259 g/mol | RDKit | |
| 195.26 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NC2=CC=C(OCC)C=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)11-9(13)10-7/h3-5H,2H2,1H3,(H2,10,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=WUSCBOFBIYZVCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244 °C | CAS Common Chemistry |
| Name | 5-Ethoxy-2-mercaptobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.91 Ų | RDKit |
| LogP | 2.2502999999999993 | RDKit |
| 2.2503 | RDKit | |
| Molar Refractivity | 54.51470000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 194.05138394 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 194.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2OS.
