1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone

C6H6BrNOS2 — CID 131122588

IUPAC1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1nc(Br)cs1
InChIInChI=1S/C6H6BrNOS2/c1-10-2-4(9)6-8-5(7)3-11-6/h3H,2H2,1H3
InChIKeyXUVTVGKKFHDMKY-UHFFFAOYSA-N
MW252.16 g/mol
LogP2.45
Rot. Bonds3

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

1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone (PubChem CID 131122588) has the molecular formula C6H6BrNOS2 and a molecular weight of 252.16 g/mol. Its IUPAC name is 1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone
PubChem CID131122588
Molecular FormulaC6H6BrNOS2
Molecular Weight252.16 g/mol
Exact Mass250.91
IUPAC Name1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1nc(Br)cs1
InChIInChI=1S/C6H6BrNOS2/c1-10-2-4(9)6-8-5(7)3-11-6/h3H,2H2,1H3
InChIKeyXUVTVGKKFHDMKY-UHFFFAOYSA-N
XLogP2.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone 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-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone (CID 131122588) is 1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone is CSCC(=O)c1nc(Br)cs1.
What is the InChIKey of 1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone?
The InChIKey is XUVTVGKKFHDMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNOS2/c1-10-2-4(9)6-8-5(7)3-11-6/h3H,2H2,1H3.
What are the key properties of 1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone?
1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone has a molecular weight of 252.16 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-thiazol-2-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 131122588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).