1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione

C9H10BrNO2S — CID 171792963

IUPAC1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione
SMILESCCC(=O)CCC(=O)c1csc(Br)n1
InChIInChI=1S/C9H10BrNO2S/c1-2-6(12)3-4-8(13)7-5-14-9(10)11-7/h5H,2-4H2,1H3
InChIKeyWTYGNOHIMYYVIQ-UHFFFAOYSA-N
MW276.15 g/mol
LogP2.85
Rot. Bonds5

About 1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione

1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione (PubChem CID 171792963) has the molecular formula C9H10BrNO2S and a molecular weight of 276.15 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione.

Molecular Properties

Compound Name1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione
PubChem CID171792963
Molecular FormulaC9H10BrNO2S
Molecular Weight276.15 g/mol
Exact Mass274.96
IUPAC Name1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione
SMILESCCC(=O)CCC(=O)c1csc(Br)n1
InChIInChI=1S/C9H10BrNO2S/c1-2-6(12)3-4-8(13)7-5-14-9(10)11-7/h5H,2-4H2,1H3
InChIKeyWTYGNOHIMYYVIQ-UHFFFAOYSA-N
XLogP2.85
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione?
The IUPAC name of 1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione (CID 171792963) is 1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione.
What is the SMILES notation for 1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione?
The canonical SMILES for 1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione is CCC(=O)CCC(=O)c1csc(Br)n1.
What is the InChIKey of 1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione?
The InChIKey is WTYGNOHIMYYVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S/c1-2-6(12)3-4-8(13)7-5-14-9(10)11-7/h5H,2-4H2,1H3.
What are the key properties of 1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione?
1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione has a molecular weight of 276.15 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,3-thiazol-4-yl)hexane-1,4-dione is sourced from PubChem (CID 171792963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).