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Molecule
5-Amino-3-Methyl-4-Isothiazolecarbonitrile
CAS: 41808-35-9 · C5H5N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41808-35-9
- Molecular Formula
- C5H5N3S
- Molecular Mass
- 139.18 g/mol
Identifiers
CAS Registry Number
41808-35-9
SMILES
Cc1nsc(N)c1C#N
InChI Key
PJQFZPWSFDVYIF-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N3S/c1-3-4(2-6)5(7)9-8-3/h7H2,1H3
Names and Synonyms
- 5-Amino-3-Methyl-4-Isothiazolecarbonitrile Systematic Name
- 4-Isothiazolecarbonitrile, 5-amino-3-methyl- Synonym
- 5-Amino-3-methyl-4-isothiazolecarbonitrile Synonym
- 5-Amino-4-cyano-3-methylisothiazole Synonym
- 5-Amino-3-methylisothiazole-4-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.18 g/mol | CAS Common Chemistry |
| 139.183 g/mol | RDKit | |
| 141.069 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=C(SN=C1C)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N3S/c1-3-4(2-6)5(7)9-8-3/h7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJQFZPWSFDVYIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Name | 5-Amino-3-methyl-4-isothiazolecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.699999999999996 Ų | RDKit |
| 62.7 Ų | RDKit | |
| LogP | 0.9054 | RDKit |
| Molar Refractivity | 35.97839999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 139.02041816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 139.18 g/mol. Edit any field — others recompute live.
