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

C7H9BrN2OS — CID 102943407

IUPAC3-bromo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole
SMILESCC1CC(c2nc(Br)ns2)CO1
InChIInChI=1S/C7H9BrN2OS/c1-4-2-5(3-11-4)6-9-7(8)10-12-6/h4-5H,2-3H2,1H3
InChIKeyYEXWSCFYIIKYDR-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.19
Rot. Bonds1

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

3-bromo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole (PubChem CID 102943407) has the molecular formula C7H9BrN2OS and a molecular weight of 249.13 g/mol. Its IUPAC name is 3-bromo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole
PubChem CID102943407
Molecular FormulaC7H9BrN2OS
Molecular Weight249.13 g/mol
Exact Mass247.96
IUPAC Name3-bromo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole
SMILESCC1CC(c2nc(Br)ns2)CO1
InChIInChI=1S/C7H9BrN2OS/c1-4-2-5(3-11-4)6-9-7(8)10-12-6/h4-5H,2-3H2,1H3
InChIKeyYEXWSCFYIIKYDR-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-(5-methyloxolan-3-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole (CID 102943407) is 3-bromo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole is CC1CC(c2nc(Br)ns2)CO1.
What is the InChIKey of 3-bromo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole?
The InChIKey is YEXWSCFYIIKYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2OS/c1-4-2-5(3-11-4)6-9-7(8)10-12-6/h4-5H,2-3H2,1H3.
What are the key properties of 3-bromo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole?
3-bromo-5-(5-methyloxolan-3-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-(5-methyloxolan-3-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 102943407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).