5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole

C11H18BrNS — CID 82434635

IUPAC5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole
SMILESCC(C)c1nc(C(C)(C)C)sc1CBr
InChIInChI=1S/C11H18BrNS/c1-7(2)9-8(6-12)14-10(13-9)11(3,4)5/h7H,6H2,1-5H3
InChIKeyIFFCIESVGJCTFK-UHFFFAOYSA-N
MW276.24 g/mol
LogP4.46
Rot. Bonds2

About 5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole

5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole (PubChem CID 82434635) has the molecular formula C11H18BrNS and a molecular weight of 276.24 g/mol. Its IUPAC name is 5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole
PubChem CID82434635
Molecular FormulaC11H18BrNS
Molecular Weight276.24 g/mol
Exact Mass275.03
IUPAC Name5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole
SMILESCC(C)c1nc(C(C)(C)C)sc1CBr
InChIInChI=1S/C11H18BrNS/c1-7(2)9-8(6-12)14-10(13-9)11(3,4)5/h7H,6H2,1-5H3
InChIKeyIFFCIESVGJCTFK-UHFFFAOYSA-N
XLogP4.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 54.46
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 5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole?
The IUPAC name of 5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole (CID 82434635) is 5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole?
The canonical SMILES for 5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole is CC(C)c1nc(C(C)(C)C)sc1CBr.
What is the InChIKey of 5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole?
The InChIKey is IFFCIESVGJCTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNS/c1-7(2)9-8(6-12)14-10(13-9)11(3,4)5/h7H,6H2,1-5H3.
What are the key properties of 5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole?
5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole has a molecular weight of 276.24 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-tert-butyl-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 82434635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).