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Molecule
2-Amino-5-Methyl-3-Thiophenecarbonitrile
CAS: 138564-58-6 · C6H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138564-58-6
- Molecular Formula
- C6H6N2S
- Molecular Mass
- 138.20 g/mol
Identifiers
CAS Registry Number
138564-58-6
SMILES
Cc1cc(C#N)c(N)s1
InChI Key
YGXADLPRHBRTPG-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2S/c1-4-2-5(3-7)6(8)9-4/h2H,8H2,1H3
Names and Synonyms
- 2-Amino-5-Methyl-3-Thiophenecarbonitrile Synonym
- 3-Thiophenecarbonitrile, 2-amino-5-methyl- Synonym
- 2-Amino-5-methyl-3-thiophenecarbonitrile Synonym
- 2-Amino-3-cyano-5-methylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.20 g/mol | CAS Common Chemistry |
| 138.19500000000002 g/mol | RDKit | |
| 138.195 g/mol | RDKit | |
| 138.188 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=C(SC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2S/c1-4-2-5(3-7)6(8)9-4/h2H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGXADLPRHBRTPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-5-methyl-3-thiophenecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.5104 | RDKit |
| Molar Refractivity | 38.183400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 138.025169192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 138.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2S.
