4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole

C11H16BrNS — CID 130539557

IUPAC4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole
SMILESCC(Br)/C=C/c1csc(C(C)(C)C)n1
InChIInChI=1S/C11H16BrNS/c1-8(12)5-6-9-7-14-10(13-9)11(2,3)4/h5-8H,1-4H3/b6-5+
InChIKeyVQDHXJFSKSQNAY-AATRIKPKSA-N
MW274.23 g/mol
LogP4.24
Rot. Bonds2

About 4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole

4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole (PubChem CID 130539557) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole
PubChem CID130539557
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole
SMILESCC(Br)/C=C/c1csc(C(C)(C)C)n1
InChIInChI=1S/C11H16BrNS/c1-8(12)5-6-9-7-14-10(13-9)11(2,3)4/h5-8H,1-4H3/b6-5+
InChIKeyVQDHXJFSKSQNAY-AATRIKPKSA-N
XLogP4.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole?
The IUPAC name of 4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole (CID 130539557) is 4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole.
What is the SMILES notation for 4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole?
The canonical SMILES for 4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole is CC(Br)/C=C/c1csc(C(C)(C)C)n1.
What is the InChIKey of 4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole?
The InChIKey is VQDHXJFSKSQNAY-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-8(12)5-6-9-7-14-10(13-9)11(2,3)4/h5-8H,1-4H3/b6-5+.
What are the key properties of 4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole?
4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole has a molecular weight of 274.23 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-bromobut-1-enyl]-2-tert-butyl-1,3-thiazole is sourced from PubChem (CID 130539557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).