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2-Mercapto-5-Methylbenzimidazole
CAS: 27231-36-3 | C8H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27231-36-3
Molecular Formula:
C8H8N2S
Molecular Mass:
164.23 g/mol
Names and Synonyms:
2-Mercapto-5-Methylbenzimidazole
2H-Benzimidazole-2-thione, 1,3-dihydro-5-methyl-
2-Benzimidazolinethione, 5-methyl-
2-Benzimidazolethiol, 5(or 6)-methyl-
1,3-Dihydro-5-methyl-2H-benzimidazole-2-thione
2-Mercapto-5-methylbenzimidazole
5-Methyl-2-mercaptobenzimidazole
5-Methylbenzimidazole-2-thiol
5-Methylbenzimidazoline-2-thione
2-Mercapto-5-methyl-1H-benzimidazole
NSC 231400
5-Methyl-2-mercapto-1H-benzimidazole
5-Methyl-1H-benzimidazole-2-thiol
2-Mercapto-5-methylbenzimidaole
Identifiers:
SMILES:
Cc1ccc2nc(S)[nH]c2c1
InChI:
InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
Key Properties
Melting Point
290-292 °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 |
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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 | 164.23 g/mol | CAS Common Chemistry |
| 164.233 g/mol | RDKit | |
| 164.040819256 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.08270000000002 | RDKit |
