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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 Mass:
131.23 g/mol
Names and Synonyms:
4-Methyl-2(3H)-Thiazolethione
2(3H)-Thiazolethione, 4-methyl-
4-Thiazoline-2-thione, 4-methyl-
2-Thiazolethiol, 4-methyl-
4-Methyl-2(3H)-thiazolethione
4-Methylthiazoline-2-thione
2-Mercapto-4-methylthiazole
4-Methyl-4-thiazoline-2-thione
4-Methyl-2-mercaptothiazole
4-Methyl-2-thiazolethiol
2-Mercapto-4-methyl-1,3-thiazole
4-Methylthiazole-2-thione
NSC 40808
Identifiers:
SMILES:
Cc1csc(S)n1
InChI:
InChI=1S/C4H5NS2/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6)
Key Properties
Boiling Point
188 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
89.3 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.23 g/mol | CAS Common Chemistry |
| 131.225 g/mol | RDKit | |
| 130.98634116 g/mol | RDKit | |
| Boiling Point | 188 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C1SC=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NS2/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=NLHAIPFBNQZTMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89.3 °C | CAS Common Chemistry |
| Name | 4-Methyl-2(3H)-thiazolethione | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 1.7402199999999999 | RDKit |
| Molar Refractivity | 34.102999999999994 | RDKit |
