3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole

C7H9BrN2OS — CID 119106311

IUPAC3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole
SMILESBrc1nsc(C2CCOCC2)n1
InChIInChI=1S/C7H9BrN2OS/c8-7-9-6(12-10-7)5-1-3-11-4-2-5/h5H,1-4H2
InChIKeyFSIMUSKSELUXEI-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.19
Rot. Bonds1

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

3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole (PubChem CID 119106311) has the molecular formula C7H9BrN2OS and a molecular weight of 249.13 g/mol. Its IUPAC name is 3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole
PubChem CID119106311
Molecular FormulaC7H9BrN2OS
Molecular Weight249.13 g/mol
Exact Mass247.96
IUPAC Name3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole
SMILESBrc1nsc(C2CCOCC2)n1
InChIInChI=1S/C7H9BrN2OS/c8-7-9-6(12-10-7)5-1-3-11-4-2-5/h5H,1-4H2
InChIKeyFSIMUSKSELUXEI-UHFFFAOYSA-N
XLogP2.19
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole (CID 119106311) is 3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole is Brc1nsc(C2CCOCC2)n1.
What is the InChIKey of 3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole?
The InChIKey is FSIMUSKSELUXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2OS/c8-7-9-6(12-10-7)5-1-3-11-4-2-5/h5H,1-4H2.
What are the key properties of 3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole?
3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole has a molecular weight of 249.13 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 119106311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).