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Molecule
4-Methylthiazole
CAS: 693-95-8 · C4H5NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 693-95-8
- Molecular Formula
- C4H5NS
- Molecular Mass
- 99.16 g/mol
Identifiers
CAS Registry Number
693-95-8
SMILES
Cc1cscn1
InChI Key
QMHIMXFNBOYPND-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
Names and Synonyms
- 4-Methylthiazole Systematic Name
- Thiazole, 4-methyl- Synonym
- 4-Methylthiazole Synonym
- NSC 42976 Synonym
- 4-Methyl-1,3-thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.16 g/mol | CAS Common Chemistry |
| 99.158 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.112 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | N1=CSC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QMHIMXFNBOYPND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | 4-Methylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 1.45152 | RDKit |
| 1.4515 | RDKit | |
| Molar Refractivity | 26.850999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 99.01427016 g/mol | RDKit |
| Boiling Point | 132 °C @ 743 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 99.16 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5NS.
