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

C7H11BrN2OS — CID 83900459

IUPAC5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole
SMILESCC(C)COCc1nsc(Br)n1
InChIInChI=1S/C7H11BrN2OS/c1-5(2)3-11-4-6-9-7(8)12-10-6/h5H,3-4H2,1-2H3
InChIKeyCUFCJEGAEBLRNK-UHFFFAOYSA-N
MW251.15 g/mol
LogP2.47
Rot. Bonds4

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

5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole (PubChem CID 83900459) has the molecular formula C7H11BrN2OS and a molecular weight of 251.15 g/mol. Its IUPAC name is 5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole
PubChem CID83900459
Molecular FormulaC7H11BrN2OS
Molecular Weight251.15 g/mol
Exact Mass249.98
IUPAC Name5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole
SMILESCC(C)COCc1nsc(Br)n1
InChIInChI=1S/C7H11BrN2OS/c1-5(2)3-11-4-6-9-7(8)12-10-6/h5H,3-4H2,1-2H3
InChIKeyCUFCJEGAEBLRNK-UHFFFAOYSA-N
XLogP2.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.15
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole (CID 83900459) is 5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole is CC(C)COCc1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole?
The InChIKey is CUFCJEGAEBLRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2OS/c1-5(2)3-11-4-6-9-7(8)12-10-6/h5H,3-4H2,1-2H3.
What are the key properties of 5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole?
5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole has a molecular weight of 251.15 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 83900459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).