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

C11H19BrN2S — CID 65280077

IUPAC5-(2-bromo-3,3-dimethylbutyl)-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(CC(Br)C(C)(C)C)n1
InChIInChI=1S/C11H19BrN2S/c1-7(2)10-13-9(15-14-10)6-8(12)11(3,4)5/h7-8H,6H2,1-5H3
InChIKeyPTIYSGLJBSQWSQ-UHFFFAOYSA-N
MW291.26 g/mol
LogP4.01
Rot. Bonds3

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

5-(2-bromo-3,3-dimethylbutyl)-3-propan-2-yl-1,2,4-thiadiazole (PubChem CID 65280077) has the molecular formula C11H19BrN2S and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-(2-bromo-3,3-dimethylbutyl)-3-propan-2-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bromo-3,3-dimethylbutyl)-3-propan-2-yl-1,2,4-thiadiazole
PubChem CID65280077
Molecular FormulaC11H19BrN2S
Molecular Weight291.26 g/mol
Exact Mass290.05
IUPAC Name5-(2-bromo-3,3-dimethylbutyl)-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(CC(Br)C(C)(C)C)n1
InChIInChI=1S/C11H19BrN2S/c1-7(2)10-13-9(15-14-10)6-8(12)11(3,4)5/h7-8H,6H2,1-5H3
InChIKeyPTIYSGLJBSQWSQ-UHFFFAOYSA-N
XLogP4.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 54.01
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-propan-2-yl-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bromo-3,3-dimethylbutyl)-3-propan-2-yl-1,2,4-thiadiazole (CID 65280077) is 5-(2-bromo-3,3-dimethylbutyl)-3-propan-2-yl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bromo-3,3-dimethylbutyl)-3-propan-2-yl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bromo-3,3-dimethylbutyl)-3-propan-2-yl-1,2,4-thiadiazole is CC(C)c1nsc(CC(Br)C(C)(C)C)n1.
What is the InChIKey of 5-(2-bromo-3,3-dimethylbutyl)-3-propan-2-yl-1,2,4-thiadiazole?
The InChIKey is PTIYSGLJBSQWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2S/c1-7(2)10-13-9(15-14-10)6-8(12)11(3,4)5/h7-8H,6H2,1-5H3.
What are the key properties of 5-(2-bromo-3,3-dimethylbutyl)-3-propan-2-yl-1,2,4-thiadiazole?
5-(2-bromo-3,3-dimethylbutyl)-3-propan-2-yl-1,2,4-thiadiazole has a molecular weight of 291.26 g/mol, XLogP of 4.01, 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-propan-2-yl-1,2,4-thiadiazole is sourced from PubChem (CID 65280077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).