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5-Ethoxy-2-Mercaptobenzimidazole
CAS: 55489-15-1 | C9H10N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55489-15-1
Molecular Formula:
C9H10N2OS
Molecular Mass:
194.26 g/mol
Names and Synonyms:
5-Ethoxy-2-Mercaptobenzimidazole
2H-Benzimidazole-2-thione, 5-ethoxy-1,3-dihydro-
5-Ethoxy-1,3-dihydro-2H-benzimidazole-2-thione
5-Ethoxy-2-mercaptobenzimidazole
5-Ethoxy-1H-benzimidazole-2-thiol
5-Ethoxybenzimidazole-2-thiol
2-Mercapto-5-ethoxybenzimidazole
Identifiers:
SMILES:
CCOc1ccc2nc(S)[nH]c2c1
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)
Key Properties
Melting Point
244 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.26 g/mol | CAS Common Chemistry |
| 194.25900000000001 g/mol | RDKit | |
| 194.05138394 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 54.51470000000002 | RDKit |
