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5-Amino-3-Methyl-4-Isothiazolecarbonitrile
CAS: 41808-35-9 | C5H5N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41808-35-9
Molecular Formula:
C5H5N3S
Molecular Weight:
139.183 g/mol
Names and Synonyms:
5-Amino-3-Methyl-4-Isothiazolecarbonitrile
5-Amino-3-methylisothiazole-4-carbonitrile
5-Amino-4-cyano-3-methylisothiazole
5-Amino-3-methyl-4-isothiazolecarbonitrile
4-Isothiazolecarbonitrile, 5-amino-3-methyl-
Identifiers:
SMILES:
Cc1nsc(N)c1C#N
InChI:
InChI=1S/C5H5N3S/c1-3-4(2-6)5(7)9-8-3/h7H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 139.18 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=C(SN=C1C)N | Legacy Database | |
| cas-inchi | InChI=1S/C5H5N3S/c1-3-4(2-6)5(7)9-8-3/h7H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=PJQFZPWSFDVYIF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 202 °C @ Solvent: Ethyl acetate, Ligroine | Legacy Database | |
| cas-name | 5-Amino-3-methyl-4-isothiazolecarbonitrile | Legacy Database | |
| LogP | 0.9054 | RDKit | |
| Molecular | Molecular Weight | 139.183 g/mol | RDKit |
| Exact | Exact Molecular Weight | 139.02041816 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 62.699999999999996 Ų | RDKit |
| Molar | Molar Refractivity | 35.97839999999999 | RDKit |
