2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone

C13H11BrN2OS — CID 12985830

IUPAC2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone
SMILESCSc1nccc(C(Br)C(=O)c2ccccc2)n1
InChIInChI=1S/C13H11BrN2OS/c1-18-13-15-8-7-10(16-13)11(14)12(17)9-5-3-2-4-6-9/h2-8,11H,1H3
InChIKeyGNCAQUOWUMYSBR-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.52
Rot. Bonds4

About 2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone

2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone (PubChem CID 12985830) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone
PubChem CID12985830
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone
SMILESCSc1nccc(C(Br)C(=O)c2ccccc2)n1
InChIInChI=1S/C13H11BrN2OS/c1-18-13-15-8-7-10(16-13)11(14)12(17)9-5-3-2-4-6-9/h2-8,11H,1H3
InChIKeyGNCAQUOWUMYSBR-UHFFFAOYSA-N
XLogP3.52
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone?
The IUPAC name of 2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone (CID 12985830) is 2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone.
What is the SMILES notation for 2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone?
The canonical SMILES for 2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone is CSc1nccc(C(Br)C(=O)c2ccccc2)n1.
What is the InChIKey of 2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone?
The InChIKey is GNCAQUOWUMYSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c1-18-13-15-8-7-10(16-13)11(14)12(17)9-5-3-2-4-6-9/h2-8,11H,1H3.
What are the key properties of 2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone?
2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone has a molecular weight of 323.22 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone is sourced from PubChem (CID 12985830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).