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4-Methyl-2(3H)-Thiazolethione
CAS: 4498-39-9 | C4H5NS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4498-39-9
Molecular Formula:
C4H5NS2
Molecular Weight:
131.225 g/mol
Names and Synonyms:
4-Methyl-2(3H)-Thiazolethione
NSC 40808
4-Methylthiazole-2-thione
2-Mercapto-4-methyl-1,3-thiazole
4-Methyl-2-thiazolethiol
4-Methyl-2-mercaptothiazole
4-Methyl-4-thiazoline-2-thione
2-Mercapto-4-methylthiazole
4-Methylthiazoline-2-thione
4-Methyl-2(3H)-thiazolethione
2-Thiazolethiol, 4-methyl-
4-Thiazoline-2-thione, 4-methyl-
2(3H)-Thiazolethione, 4-methyl-
Identifiers:
SMILES:
Cc1csc(S)n1
InChI:
InChI=1S/C4H5NS2/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.225 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.98634116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7402199999999999 | RDKit |
| molecular_mass | 131.23 g/mol | Legacy Database |
| cas-boiling-point | 188 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | S=C1SC=C(N1)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NS2/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=NLHAIPFBNQZTMY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 89.3 °C None | Legacy Database |
| cas-name | 4-Methyl-2(3H)-thiazolethione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.102999999999994 | RDKit |
