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Molecule
4-Methyl-2(3H)-Thiazolethione
CAS: 4498-39-9 · C4H5NS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4498-39-9
- Molecular Formula
- C4H5NS2
- Molecular Mass
- 131.23 g/mol
Identifiers
CAS Registry Number
4498-39-9
SMILES
Cc1csc(S)n1
InChI Key
NLHAIPFBNQZTMY-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NS2/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6)
Names and Synonyms
- 4-Methyl-2(3H)-Thiazolethione Systematic Name
- 2(3H)-Thiazolethione, 4-methyl- Synonym
- 4-Thiazoline-2-thione, 4-methyl- Synonym
- 2-Thiazolethiol, 4-methyl- Synonym
- 4-Methyl-2(3H)-thiazolethione Synonym
- 4-Methylthiazoline-2-thione Synonym
- 2-Mercapto-4-methylthiazole Synonym
- 4-Methyl-4-thiazoline-2-thione Synonym
- 4-Methyl-2-mercaptothiazole Synonym
- 4-Methyl-2-thiazolethiol Synonym
- 2-Mercapto-4-methyl-1,3-thiazole Synonym
- 4-Methylthiazole-2-thione Synonym
- NSC 40808 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.23 g/mol | CAS Common Chemistry |
| 131.225 g/mol | RDKit | |
| 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 |
| 1.7402 | RDKit | |
| Molar Refractivity | 34.102999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 130.98634116 g/mol | RDKit |
| Boiling Point | 188 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
External Resources
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MW = 131.23 g/mol. Edit any field — others recompute live.
