3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile

C9H12BrN3S — CID 65277508

IUPAC3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile
SMILESCC(C)(C)c1nsc(C(C#N)CBr)n1
InChIInChI=1S/C9H12BrN3S/c1-9(2,3)8-12-7(14-13-8)6(4-10)5-11/h6H,4H2,1-3H3
InChIKeyVOHBAGOXQHJVNL-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.84
Rot. Bonds2

About 3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile

3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile (PubChem CID 65277508) has the molecular formula C9H12BrN3S and a molecular weight of 274.19 g/mol. Its IUPAC name is 3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile
PubChem CID65277508
Molecular FormulaC9H12BrN3S
Molecular Weight274.19 g/mol
Exact Mass272.99
IUPAC Name3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile
SMILESCC(C)(C)c1nsc(C(C#N)CBr)n1
InChIInChI=1S/C9H12BrN3S/c1-9(2,3)8-12-7(14-13-8)6(4-10)5-11/h6H,4H2,1-3H3
InChIKeyVOHBAGOXQHJVNL-UHFFFAOYSA-N
XLogP2.84
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile?
The IUPAC name of 3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile (CID 65277508) is 3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile.
What is the SMILES notation for 3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile?
The canonical SMILES for 3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile is CC(C)(C)c1nsc(C(C#N)CBr)n1.
What is the InChIKey of 3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile?
The InChIKey is VOHBAGOXQHJVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3S/c1-9(2,3)8-12-7(14-13-8)6(4-10)5-11/h6H,4H2,1-3H3.
What are the key properties of 3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile?
3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile has a molecular weight of 274.19 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanenitrile is sourced from PubChem (CID 65277508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).