1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone

C12H9BrN2OS — CID 4644017

IUPAC1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrN2OS/c13-10-4-2-9(3-5-10)11(16)8-17-12-14-6-1-7-15-12/h1-7H,8H2
InChIKeyWMUOWQNWDXFELK-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.21
Rot. Bonds4

About 1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone

1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 4644017) has the molecular formula C12H9BrN2OS and a molecular weight of 309.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID4644017
Molecular FormulaC12H9BrN2OS
Molecular Weight309.19 g/mol
Exact Mass307.96
IUPAC Name1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrN2OS/c13-10-4-2-9(3-5-10)11(16)8-17-12-14-6-1-7-15-12/h1-7H,8H2
InChIKeyWMUOWQNWDXFELK-UHFFFAOYSA-N
XLogP3.21
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6492504
1-(4-bromophenyl)-2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)ethanone
CID 603215
1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6411600
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 603206
1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 2238750
1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43222130
1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43220185
N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
CID 6880658
1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134064689
2-[(4-bromophenyl)methylsulfanyl]pyrimidine
CID 19727890
1-(4-bromophenyl)-4-pyridin-2-ylsulfanylbutan-1-one
CID 43218453
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone (CID 4644017) is 1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is WMUOWQNWDXFELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2OS/c13-10-4-2-9(3-5-10)11(16)8-17-12-14-6-1-7-15-12/h1-7H,8H2.
What are the key properties of 1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone?
1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 309.19 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 4644017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).