Back to Search
2-Mercapto-5-Methoxybenzimidazole
CAS: 37052-78-1 | C8H8N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37052-78-1
Molecular Formula:
C8H8N2OS
Molecular Mass:
180.23 g/mol
Names and Synonyms:
2-Mercapto-5-Methoxybenzimidazole
2-Mercapto-5-methoxybenzimidazole
5-Methoxy-2-mercaptobenzimidazole
5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione
5-Methoxy-1H-benzoimidazole-2-thiol
2-Thio-5-methoxy-1H-benzimidazole
1,3-Dihydro-5-methoxybenzimidazole-2-thione
5-Methoxy-2-mercapto-1H-benzimidazole
2H-Benzimidazole-2-thione, 1,3-dihydro-5-methoxy-
1,3-Dihydro-5-methoxy-2H-benzimidazole-2-thione
5-Methoxy-2-benzimidazolethiol
2-Mercapto-5-methoxy-1H-benzimidazole
5-Methoxy-1H-benzimidazole-2-thiol
Identifiers:
SMILES:
COc1ccc2nc(S)[nH]c2c1
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)
Key Properties
Melting Point
255-256 °C @ Solvent: Water, Ethanol
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 | 180.23 g/mol | CAS Common Chemistry |
| 180.23200000000003 g/mol | RDKit | |
| 180.035733876 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 |
| 1 | chempirical lib | |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.91 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 1.8601999999999996 | RDKit |
| 1.8602 | RDKit | |
| 1.28 | chempirical lib | |
| Molar Refractivity | 49.897700000000015 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.25 | chempirical lib |
Related Molecules
Other compounds with formula C8H8N2OS
