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Molecule
2-(Methylthio)Benzimidazole
CAS: 7152-24-1 · C8H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7152-24-1
- Molecular Formula
- C8H8N2S
- Molecular Mass
- 164.23 g/mol
Identifiers
CAS Registry Number
7152-24-1
SMILES
CSc1nc2ccccc2[nH]1
InChI Key
OCKJFOHZLXIAAT-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2S/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)
Names and Synonyms
- 2-(Methylthio)Benzimidazole Synonym
- 1H-Benzimidazole, 2-(methylthio)- Synonym
- Benzimidazole, 2-(methylthio)- Synonym
- 2-(Methylthio)-1H-benzimidazole Synonym
- S-Methyl-2-mercaptobenzimidazole Synonym
- 2-Methylmercaptobenzimidazole Synonym
- 2-(Methylthio)benzimidazole Synonym
- NSC 21699 Synonym
- 2-(Methylsulfanyl)benzimidazole Synonym
- 2-(Methylsulfanyl)-1H-benzimidazole Synonym
- 2-(Methylsulfanyl)-1H-1,3-benzodiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.23 g/mol | CAS Common Chemistry |
| 164.233 g/mol | RDKit | |
| 165.111 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC)NC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2S/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OCKJFOHZLXIAAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C | CAS Common Chemistry |
| Name | 2-(Methylthio)benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.2847999999999997 | RDKit |
| 2.2848 | RDKit | |
| Molar Refractivity | 47.87470000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 164.040819256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 164.23 g/mol. Edit any field — others recompute live.
Related
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