6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one

C13H20BrNOS — CID 106798825

IUPAC6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one
SMILESCC(C)(C)c1csc(CCC(=O)CCCBr)n1
InChIInChI=1S/C13H20BrNOS/c1-13(2,3)11-9-17-12(15-11)7-6-10(16)5-4-8-14/h9H,4-8H2,1-3H3
InChIKeyWKJSNKHXQIPDHV-UHFFFAOYSA-N
MW318.28 g/mol
LogP4.12
Rot. Bonds6

About 6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one

6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one (PubChem CID 106798825) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one.

Molecular Properties

Compound Name6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one
PubChem CID106798825
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one
SMILESCC(C)(C)c1csc(CCC(=O)CCCBr)n1
InChIInChI=1S/C13H20BrNOS/c1-13(2,3)11-9-17-12(15-11)7-6-10(16)5-4-8-14/h9H,4-8H2,1-3H3
InChIKeyWKJSNKHXQIPDHV-UHFFFAOYSA-N
XLogP4.12
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
CID 115786938
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-methoxypentan-2-one
CID 79820419
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenylpentan-2-one
CID 105118402
4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
CID 79820417
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one
CID 105118448
1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954595
5-(4-tert-butyl-1,3-thiazol-2-yl)pentan-2-ol
CID 79818088
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747
3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110648650
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one
CID 115786943

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one?
The IUPAC name of 6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one (CID 106798825) is 6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one.
What is the SMILES notation for 6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one?
The canonical SMILES for 6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one is CC(C)(C)c1csc(CCC(=O)CCCBr)n1.
What is the InChIKey of 6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one?
The InChIKey is WKJSNKHXQIPDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-13(2,3)11-9-17-12(15-11)7-6-10(16)5-4-8-14/h9H,4-8H2,1-3H3.
What are the key properties of 6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one?
6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one has a molecular weight of 318.28 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one is sourced from PubChem (CID 106798825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).