3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole

C7H11BrN2OS — CID 102943206

IUPAC3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole
SMILESCOCC(C)Cc1nc(Br)ns1
InChIInChI=1S/C7H11BrN2OS/c1-5(4-11-2)3-6-9-7(8)10-12-6/h5H,3-4H2,1-2H3
InChIKeyXFZBWJCYZMZOQB-UHFFFAOYSA-N
MW251.15 g/mol
LogP2.13
Rot. Bonds4

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

3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole (PubChem CID 102943206) has the molecular formula C7H11BrN2OS and a molecular weight of 251.15 g/mol. Its IUPAC name is 3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole
PubChem CID102943206
Molecular FormulaC7H11BrN2OS
Molecular Weight251.15 g/mol
Exact Mass249.98
IUPAC Name3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole
SMILESCOCC(C)Cc1nc(Br)ns1
InChIInChI=1S/C7H11BrN2OS/c1-5(4-11-2)3-6-9-7(8)10-12-6/h5H,3-4H2,1-2H3
InChIKeyXFZBWJCYZMZOQB-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole (CID 102943206) is 3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole is COCC(C)Cc1nc(Br)ns1.
What is the InChIKey of 3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole?
The InChIKey is XFZBWJCYZMZOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2OS/c1-5(4-11-2)3-6-9-7(8)10-12-6/h5H,3-4H2,1-2H3.
What are the key properties of 3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole?
3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole has a molecular weight of 251.15 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102943206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).