5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole

C10H17BrN2S — CID 65280136

IUPAC5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(CC(Br)C(C)(C)C)n1
InChIInChI=1S/C10H17BrN2S/c1-5-8-12-9(14-13-8)6-7(11)10(2,3)4/h7H,5-6H2,1-4H3
InChIKeyLCTKOQWFQKWIIZ-UHFFFAOYSA-N
MW277.23 g/mol
LogP3.45
Rot. Bonds3

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

5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole (PubChem CID 65280136) has the molecular formula C10H17BrN2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole
PubChem CID65280136
Molecular FormulaC10H17BrN2S
Molecular Weight277.23 g/mol
Exact Mass276.03
IUPAC Name5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(CC(Br)C(C)(C)C)n1
InChIInChI=1S/C10H17BrN2S/c1-5-8-12-9(14-13-8)6-7(11)10(2,3)4/h7H,5-6H2,1-4H3
InChIKeyLCTKOQWFQKWIIZ-UHFFFAOYSA-N
XLogP3.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 53.45
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-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole (CID 65280136) is 5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole is CCc1nsc(CC(Br)C(C)(C)C)n1.
What is the InChIKey of 5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole?
The InChIKey is LCTKOQWFQKWIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2S/c1-5-8-12-9(14-13-8)6-7(11)10(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole?
5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole has a molecular weight of 277.23 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3,3-dimethylbutyl)-3-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 65280136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).