5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole

C₁₁H₁₇BrN₂OS — CID 102618122

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

5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole (PubChem CID 102618122) has the molecular formula C₁₁H₁₇BrN₂OS and a molecular weight of 305.24 g/mol. Its IUPAC name is 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole.

Molecular Properties

• Compound Name: 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole
• PubChem CID: 102618122
• Molecular Formula: C₁₁H₁₇BrN₂OS
• Molecular Weight: 305.24 g/mol
• Exact Mass: 304.02
• IUPAC Name: 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole
• SMILES: CCOC1(c2nsc(Br)n2)CCCCCC1
• InChI: InChI=1S/C11H17BrN2OS/c1-2-15-11(7-5-3-4-6-8-11)9-13-10(12)16-14-9/h2-8H2,1H3
• InChIKey: SMVXOQXZOCGJRB-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.24
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole (CID 102618122) is 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole.

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

The canonical SMILES for 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole is CCOC1(c2nsc(Br)n2)CCCCCC1.

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

The InChIKey is SMVXOQXZOCGJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c1-2-15-11(7-5-3-4-6-8-11)9-13-10(12)16-14-9/h2-8H2,1H3.

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

5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole has a molecular weight of 305.24 g/mol, XLogP of 3.89, 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-ethoxycycloheptyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102618122 — identifiers, structure, computed properties (public domain)

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