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

C8H13BrN2S — CID 164654249

IUPAC2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CC(C)C(C)Br)s1
InChIInChI=1S/C8H13BrN2S/c1-5(6(2)9)4-8-11-10-7(3)12-8/h5-6H,4H2,1-3H3
InChIKeyGGRZIXYGLUKPGI-UHFFFAOYSA-N
MW249.18 g/mol
LogP2.81
Rot. Bonds3

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

2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole (PubChem CID 164654249) has the molecular formula C8H13BrN2S and a molecular weight of 249.18 g/mol. Its IUPAC name is 2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole
PubChem CID164654249
Molecular FormulaC8H13BrN2S
Molecular Weight249.18 g/mol
Exact Mass248.00
IUPAC Name2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CC(C)C(C)Br)s1
InChIInChI=1S/C8H13BrN2S/c1-5(6(2)9)4-8-11-10-7(3)12-8/h5-6H,4H2,1-3H3
InChIKeyGGRZIXYGLUKPGI-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methyl-1,3,4-thiadiazol-2-yl)propan-2-ol
CID 65208576
2-(2-chloropropyl)-5-methyl-1,3,4-thiadiazole
CID 65208736
3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-amine
CID 65208842
2-(2-chloro-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole
CID 65208788
2-[2-(chloromethyl)butyl]-5-methyl-1,3,4-thiadiazole
CID 165446217
1-methyl-2-[(2S)-4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-2-yl]hydrazine
CID 167047306
(5-methyl-1,3,4-thiadiazol-2-yl)methanamine;hydrochloride
CID 11615231
3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one
CID 65208677
2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanethiol
CID 45123411
1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylpentan-2-amine
CID 65208119
2-iodo-5-(2-methylpropyl)-1,3,4-thiadiazole
CID 63383460
ethane;2-ethyl-5-methyl-1,3,4-thiadiazole;formaldehyde
CID 142566157

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole (CID 164654249) is 2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole is Cc1nnc(CC(C)C(C)Br)s1.
What is the InChIKey of 2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole?
The InChIKey is GGRZIXYGLUKPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S/c1-5(6(2)9)4-8-11-10-7(3)12-8/h5-6H,4H2,1-3H3.
What are the key properties of 2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole?
2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole has a molecular weight of 249.18 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 164654249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).