5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole

C8H13BrN2S — CID 65280200

IUPAC5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(CC(Br)CC)n1
InChIInChI=1S/C8H13BrN2S/c1-3-6(9)5-8-10-7(4-2)11-12-8/h6H,3-5H2,1-2H3
InChIKeyMXNVAMUCEHKPFP-UHFFFAOYSA-N
MW249.18 g/mol
LogP2.82
Rot. Bonds4

About 5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole

5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole (PubChem CID 65280200) has the molecular formula C8H13BrN2S and a molecular weight of 249.18 g/mol. Its IUPAC name is 5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole
PubChem CID65280200
Molecular FormulaC8H13BrN2S
Molecular Weight249.18 g/mol
Exact Mass248.00
IUPAC Name5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(CC(Br)CC)n1
InChIInChI=1S/C8H13BrN2S/c1-3-6(9)5-8-10-7(4-2)11-12-8/h6H,3-5H2,1-2H3
InChIKeyMXNVAMUCEHKPFP-UHFFFAOYSA-N
XLogP2.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 52.82
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-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole (CID 65280200) is 5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole is CCc1nsc(CC(Br)CC)n1.
What is the InChIKey of 5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole?
The InChIKey is MXNVAMUCEHKPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S/c1-3-6(9)5-8-10-7(4-2)11-12-8/h6H,3-5H2,1-2H3.
What are the key properties of 5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole?
5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole has a molecular weight of 249.18 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromobutyl)-3-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 65280200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).