2-(bromomethyl)-4-cyclopentyl-1,3-thiazole

C₉H₁₂BrNS — CID 116970375

About 2-(bromomethyl)-4-cyclopentyl-1,3-thiazole

2-(bromomethyl)-4-cyclopentyl-1,3-thiazole (PubChem CID 116970375) has the molecular formula C₉H₁₂BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is 2-(bromomethyl)-4-cyclopentyl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(bromomethyl)-4-cyclopentyl-1,3-thiazole
• PubChem CID: 116970375
• Molecular Formula: C₉H₁₂BrNS
• Molecular Weight: 246.17 g/mol
• Exact Mass: 244.99
• IUPAC Name: 2-(bromomethyl)-4-cyclopentyl-1,3-thiazole
• SMILES: BrCc1nc(C2CCCC2)cs1
• InChI: InChI=1S/C9H12BrNS/c10-5-9-11-8(6-12-9)7-3-1-2-4-7/h6-7H,1-5H2
• InChIKey: PLECECMSIFOAQK-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	246.17
LogP ≤ 5	3.70
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 2-(bromomethyl)-4-cyclopentyl-1,3-thiazole?

The IUPAC name of 2-(bromomethyl)-4-cyclopentyl-1,3-thiazole (CID 116970375) is 2-(bromomethyl)-4-cyclopentyl-1,3-thiazole.

What is the SMILES notation for 2-(bromomethyl)-4-cyclopentyl-1,3-thiazole?

The canonical SMILES for 2-(bromomethyl)-4-cyclopentyl-1,3-thiazole is BrCc1nc(C2CCCC2)cs1.

What is the InChIKey of 2-(bromomethyl)-4-cyclopentyl-1,3-thiazole?

The InChIKey is PLECECMSIFOAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c10-5-9-11-8(6-12-9)7-3-1-2-4-7/h6-7H,1-5H2.

What are the key properties of 2-(bromomethyl)-4-cyclopentyl-1,3-thiazole?

2-(bromomethyl)-4-cyclopentyl-1,3-thiazole has a molecular weight of 246.17 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)-4-cyclopentyl-1,3-thiazole is sourced from PubChem (CID 116970375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116970375 — identifiers, structure, computed properties (public domain)

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