5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole

C6H9BrN2OS — CID 83897484

IUPAC5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole
SMILESCC(C)OCc1nsc(Br)n1
InChIInChI=1S/C6H9BrN2OS/c1-4(2)10-3-5-8-6(7)11-9-5/h4H,3H2,1-2H3
InChIKeyVTEUPFJHOFOWLR-UHFFFAOYSA-N
MW237.12 g/mol
LogP2.23
Rot. Bonds3

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

5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole (PubChem CID 83897484) has the molecular formula C6H9BrN2OS and a molecular weight of 237.12 g/mol. Its IUPAC name is 5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole
PubChem CID83897484
Molecular FormulaC6H9BrN2OS
Molecular Weight237.12 g/mol
Exact Mass235.96
IUPAC Name5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole
SMILESCC(C)OCc1nsc(Br)n1
InChIInChI=1S/C6H9BrN2OS/c1-4(2)10-3-5-8-6(7)11-9-5/h4H,3H2,1-2H3
InChIKeyVTEUPFJHOFOWLR-UHFFFAOYSA-N
XLogP2.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.12
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole (CID 83897484) is 5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole is CC(C)OCc1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole?
The InChIKey is VTEUPFJHOFOWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2OS/c1-4(2)10-3-5-8-6(7)11-9-5/h4H,3H2,1-2H3.
What are the key properties of 5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole?
5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole has a molecular weight of 237.12 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 83897484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).