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

C12H21BrN2S — CID 65280137

IUPAC5-(2-bromo-3,3-dimethylbutyl)-3-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(CC(Br)C(C)(C)C)n1
InChIInChI=1S/C12H21BrN2S/c1-11(2,3)8(13)7-9-14-10(15-16-9)12(4,5)6/h8H,7H2,1-6H3
InChIKeyBYAGKTUMOSXSCH-UHFFFAOYSA-N
MW305.29 g/mol
LogP4.19
Rot. Bonds2

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

5-(2-bromo-3,3-dimethylbutyl)-3-tert-butyl-1,2,4-thiadiazole (PubChem CID 65280137) has the molecular formula C12H21BrN2S and a molecular weight of 305.29 g/mol. Its IUPAC name is 5-(2-bromo-3,3-dimethylbutyl)-3-tert-butyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bromo-3,3-dimethylbutyl)-3-tert-butyl-1,2,4-thiadiazole
PubChem CID65280137
Molecular FormulaC12H21BrN2S
Molecular Weight305.29 g/mol
Exact Mass304.06
IUPAC Name5-(2-bromo-3,3-dimethylbutyl)-3-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(CC(Br)C(C)(C)C)n1
InChIInChI=1S/C12H21BrN2S/c1-11(2,3)8(13)7-9-14-10(15-16-9)12(4,5)6/h8H,7H2,1-6H3
InChIKeyBYAGKTUMOSXSCH-UHFFFAOYSA-N
XLogP4.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 54.19
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-tert-butyl-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bromo-3,3-dimethylbutyl)-3-tert-butyl-1,2,4-thiadiazole (CID 65280137) is 5-(2-bromo-3,3-dimethylbutyl)-3-tert-butyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bromo-3,3-dimethylbutyl)-3-tert-butyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bromo-3,3-dimethylbutyl)-3-tert-butyl-1,2,4-thiadiazole is CC(C)(C)c1nsc(CC(Br)C(C)(C)C)n1.
What is the InChIKey of 5-(2-bromo-3,3-dimethylbutyl)-3-tert-butyl-1,2,4-thiadiazole?
The InChIKey is BYAGKTUMOSXSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2S/c1-11(2,3)8(13)7-9-14-10(15-16-9)12(4,5)6/h8H,7H2,1-6H3.
What are the key properties of 5-(2-bromo-3,3-dimethylbutyl)-3-tert-butyl-1,2,4-thiadiazole?
5-(2-bromo-3,3-dimethylbutyl)-3-tert-butyl-1,2,4-thiadiazole has a molecular weight of 305.29 g/mol, XLogP of 4.19, 2 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-tert-butyl-1,2,4-thiadiazole is sourced from PubChem (CID 65280137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).