Clomethiazole

C₆H₈ClNS — CID 10783

About Clomethiazole

Clomethiazole (PubChem CID 10783) has the molecular formula C₆H₈ClNS and a molecular weight of 161.66 g/mol. Its IUPAC name is 5-(2-chloroethyl)-4-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: Clomethiazole
• PubChem CID: 10783
• Molecular Formula: C₆H₈ClNS
• Molecular Weight: 161.66 g/mol
• Exact Mass: 161.01
• IUPAC Name: 5-(2-chloroethyl)-4-methyl-1,3-thiazole
• SMILES: Cc1ncsc1CCCl
• InChI: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3
• InChIKey: PCLITLDOTJTVDJ-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	161.66
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Clomethiazole?

The IUPAC name of Clomethiazole (CID 10783) is 5-(2-chloroethyl)-4-methyl-1,3-thiazole.

What is the SMILES notation for Clomethiazole?

The canonical SMILES for Clomethiazole is Cc1ncsc1CCCl.

What is the InChIKey of Clomethiazole?

The InChIKey is PCLITLDOTJTVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3.

What are the key properties of Clomethiazole?

Clomethiazole has a molecular weight of 161.66 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Clomethiazole is sourced from PubChem (CID 10783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10783 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 602 — approved-drug record (CC BY-SA 4.0)

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