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

C9H15BrN2S — CID 65208849

IUPAC2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CC(Br)C(C)(C)C)s1
InChIInChI=1S/C9H15BrN2S/c1-6-11-12-8(13-6)5-7(10)9(2,3)4/h7H,5H2,1-4H3
InChIKeyMTDJQDFQTVJJEX-UHFFFAOYSA-N
MW263.20 g/mol
LogP3.20
Rot. Bonds2

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

2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole (PubChem CID 65208849) has the molecular formula C9H15BrN2S and a molecular weight of 263.20 g/mol. Its IUPAC name is 2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole
PubChem CID65208849
Molecular FormulaC9H15BrN2S
Molecular Weight263.20 g/mol
Exact Mass262.01
IUPAC Name2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CC(Br)C(C)(C)C)s1
InChIInChI=1S/C9H15BrN2S/c1-6-11-12-8(13-6)5-7(10)9(2,3)4/h7H,5H2,1-4H3
InChIKeyMTDJQDFQTVJJEX-UHFFFAOYSA-N
XLogP3.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 53.20
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 2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole (CID 65208849) is 2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole is Cc1nnc(CC(Br)C(C)(C)C)s1.
What is the InChIKey of 2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole?
The InChIKey is MTDJQDFQTVJJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2S/c1-6-11-12-8(13-6)5-7(10)9(2,3)4/h7H,5H2,1-4H3.
What are the key properties of 2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole?
2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole has a molecular weight of 263.20 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 65208849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).