5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole

C8H13BrN2S — CID 65272871

IUPAC5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole
SMILESCCC(Br)C(C)c1nc(C)ns1
InChIInChI=1S/C8H13BrN2S/c1-4-7(9)5(2)8-10-6(3)11-12-8/h5,7H,4H2,1-3H3
InChIKeyCNYAABCQXNLRGY-UHFFFAOYSA-N
MW249.18 g/mol
LogP3.12
Rot. Bonds3

About 5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole

5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole (PubChem CID 65272871) has the molecular formula C8H13BrN2S and a molecular weight of 249.18 g/mol. Its IUPAC name is 5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole
PubChem CID65272871
Molecular FormulaC8H13BrN2S
Molecular Weight249.18 g/mol
Exact Mass248.00
IUPAC Name5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole
SMILESCCC(Br)C(C)c1nc(C)ns1
InChIInChI=1S/C8H13BrN2S/c1-4-7(9)5(2)8-10-6(3)11-12-8/h5,7H,4H2,1-3H3
InChIKeyCNYAABCQXNLRGY-UHFFFAOYSA-N
XLogP3.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole (CID 65272871) is 5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole is CCC(Br)C(C)c1nc(C)ns1.
What is the InChIKey of 5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole?
The InChIKey is CNYAABCQXNLRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S/c1-4-7(9)5(2)8-10-6(3)11-12-8/h5,7H,4H2,1-3H3.
What are the key properties of 5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole?
5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole has a molecular weight of 249.18 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopentan-2-yl)-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 65272871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).