5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole

C₁₂H₁₉BrN₂OS — CID 102618275

About 5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole

5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole (PubChem CID 102618275) has the molecular formula C₁₂H₁₉BrN₂OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole.

Molecular Properties

• Compound Name: 5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole
• PubChem CID: 102618275
• Molecular Formula: C₁₂H₁₉BrN₂OS
• Molecular Weight: 319.27 g/mol
• Exact Mass: 318.04
• IUPAC Name: 5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole
• SMILES: CCOC1(c2nsc(Br)n2)CCC(C)(C)CC1
• InChI: InChI=1S/C12H19BrN2OS/c1-4-16-12(9-14-10(13)17-15-9)7-5-11(2,3)6-8-12/h4-8H2,1-3H3
• InChIKey: HGRWEOLNNXGRON-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.27
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole?

The IUPAC name of 5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole (CID 102618275) is 5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole.

What is the SMILES notation for 5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole?

The canonical SMILES for 5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole is CCOC1(c2nsc(Br)n2)CCC(C)(C)CC1.

What is the InChIKey of 5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole?

The InChIKey is HGRWEOLNNXGRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-4-16-12(9-14-10(13)17-15-9)7-5-11(2,3)6-8-12/h4-8H2,1-3H3.

What are the key properties of 5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole?

5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole has a molecular weight of 319.27 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102618275 — identifiers, structure, computed properties (public domain)

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