2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone

C12H9BrN2OS — CID 66144723

IUPAC2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone
SMILESO=C(CSc1cccc(Br)c1)c1cncnc1
InChIInChI=1S/C12H9BrN2OS/c13-10-2-1-3-11(4-10)17-7-12(16)9-5-14-8-15-6-9/h1-6,8H,7H2
InChIKeyVAASPEXMGZKHNH-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.21
Rot. Bonds4

About 2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone

2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone (PubChem CID 66144723) has the molecular formula C12H9BrN2OS and a molecular weight of 309.19 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone
PubChem CID66144723
Molecular FormulaC12H9BrN2OS
Molecular Weight309.19 g/mol
Exact Mass307.96
IUPAC Name2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone
SMILESO=C(CSc1cccc(Br)c1)c1cncnc1
InChIInChI=1S/C12H9BrN2OS/c13-10-2-1-3-11(4-10)17-7-12(16)9-5-14-8-15-6-9/h1-6,8H,7H2
InChIKeyVAASPEXMGZKHNH-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

2-(3-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethanone
CID 66070805
2-(3-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 63407740
1-(3-bromophenyl)-2-phenylsulfanylethanone
CID 43413344
1-(4-amino-3-pyridinyl)-2-(3-bromophenyl)sulfanylethanone
CID 66144132
2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanone
CID 66144131
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773
1-(3-bromophenyl)sulfanyl-3-phenylpropan-2-one
CID 62805342
2-(3-bromophenyl)sulfanyl-1-(1-propylimidazol-2-yl)ethanone
CID 66144707
2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 63407913
1-(3-bromophenyl)sulfanyl-3-(3,4-dichlorophenyl)propan-2-one
CID 66144514
5-(3-bromophenyl)sulfanylpentan-2-one
CID 62804795
4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one
CID 63407535

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone (CID 66144723) is 2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone is O=C(CSc1cccc(Br)c1)c1cncnc1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone?
The InChIKey is VAASPEXMGZKHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2OS/c13-10-2-1-3-11(4-10)17-7-12(16)9-5-14-8-15-6-9/h1-6,8H,7H2.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone?
2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone 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 2-(3-bromophenyl)sulfanyl-1-pyrimidin-5-ylethanone is sourced from PubChem (CID 66144723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).