1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one

C9H12BrNOS — CID 131014440

IUPAC1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1nc(Br)cs1
InChIInChI=1S/C9H12BrNOS/c1-9(2,3)4-6(12)8-11-7(10)5-13-8/h5H,4H2,1-3H3
InChIKeySHQUUDVGDBAUQT-UHFFFAOYSA-N
MW262.17 g/mol
LogP3.52
Rot. Bonds2

About 1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one

1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one (PubChem CID 131014440) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one
PubChem CID131014440
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1nc(Br)cs1
InChIInChI=1S/C9H12BrNOS/c1-9(2,3)4-6(12)8-11-7(10)5-13-8/h5H,4H2,1-3H3
InChIKeySHQUUDVGDBAUQT-UHFFFAOYSA-N
XLogP3.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one (CID 131014440) is 1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1nc(Br)cs1.
What is the InChIKey of 1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one?
The InChIKey is SHQUUDVGDBAUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-9(2,3)4-6(12)8-11-7(10)5-13-8/h5H,4H2,1-3H3.
What are the key properties of 1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one?
1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one has a molecular weight of 262.17 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 131014440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).