Back to Search
Molecule
Clomethiazole
CAS: 533-45-9 · C6H8ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 533-45-9
- Molecular Formula
- C6H8ClNS
- Molecular Mass
- 161.66 g/mol
Identifiers
CAS Registry Number
533-45-9
SMILES
Cc1ncsc1CCCl
InChI Key
PCLITLDOTJTVDJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3
Names and Synonyms
- Clomethiazole Synonym
- Thiazole, 5-(2-chloroethyl)-4-methyl- Synonym
- 5-(2-Chloroethyl)-4-methylthiazole Synonym
- Chlorethiazol Synonym
- Chlormethiazole Synonym
- Clomethiazole Synonym
- Distraneurin Synonym
- 4-Methyl-5-(β-chloroethyl)thiazole Synonym
- Chlormethiazol Synonym
- Chlorethiazole Synonym
- Clomethiazolum Synonym
- Emineurina Synonym
- Somnevrin Synonym
- 5-(β-Chloroethyl)-4-methylthiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.66 g/mol | CAS Common Chemistry |
| 161.65699999999998 g/mol | RDKit | |
| 161.657 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.233 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 92 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCC=1SC=NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PCLITLDOTJTVDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C | CAS Common Chemistry |
| Name | Clomethiazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.2328200000000002 | RDKit |
| 2.2328 | RDKit | |
| Molar Refractivity | 41.27500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 161.006597936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 161.66 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
