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Molecule
2-Amino-4-Chloro-5-Formyl-3-Thiophenecarbonitrile
CAS: 104366-23-6 · C6H3ClN2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104366-23-6
- Molecular Formula
- C6H3ClN2OS
- Molecular Mass
- 186.62 g/mol
Identifiers
CAS Registry Number
104366-23-6
SMILES
N#Cc1c(N)sc(C=O)c1Cl
InChI Key
XIZSUYSWKGAOCN-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClN2OS/c7-5-3(1-8)6(9)11-4(5)2-10/h2H,9H2
Names and Synonyms
- 2-Amino-4-Chloro-5-Formyl-3-Thiophenecarbonitrile Systematic Name
- 3-Thiophenecarbonitrile, 2-amino-4-chloro-5-formyl- Synonym
- 2-Amino-4-chloro-5-formyl-3-thiophenecarbonitrile Synonym
- 2-Amino-4-chloro-3-cyano-5-formylthiophene Synonym
- 2-Amino-3-cyano-4-chloro-5-formylthiophene Synonym
- 2-Amino-4-chloro-5-formyl-3-cyanothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.62 g/mol | CAS Common Chemistry |
| 186.623 g/mol | RDKit | |
| 188.506 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C(Cl)=C(SC1N)C=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2OS/c7-5-3(1-8)6(9)11-4(5)2-10/h2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XIZSUYSWKGAOCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | 2-Amino-4-chloro-5-formyl-3-thiophenecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.88 Ų | RDKit |
| LogP | 1.66788 | RDKit |
| 1.6679 | RDKit | |
| Molar Refractivity | 43.8439 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 185.965461396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 186.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClN2OS.
