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Molecule
2-Aminothiophene-3-Carbonitrile
CAS: 4651-82-5 · C5H4N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4651-82-5
- Molecular Formula
- C5H4N2S
- Molecular Mass
- 124.17 g/mol
Identifiers
CAS Registry Number
4651-82-5
SMILES
N#Cc1ccsc1N
InChI Key
XVGHZFWFGXDIOU-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2
Names and Synonyms
- 2-Aminothiophene-3-Carbonitrile Systematic Name
- 3-Thiophenecarbonitrile, 2-amino- Synonym
- 2-Amino-3-thiophenecarbonitrile Synonym
- 2-Amino-3-cyanothiophene Synonym
- 2-Aminothiophene-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.17 g/mol | CAS Common Chemistry |
| 124.16799999999999 g/mol | RDKit | |
| 124.168 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CSC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XVGHZFWFGXDIOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | 2-Aminothiophene-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.20198 | RDKit |
| 1.202 | RDKit | |
| Molar Refractivity | 33.44639999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 124.009519128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 124.17 g/mol. Edit any field — others recompute live.
