1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone

C14H14N2O2S — CID 63696062

IUPAC1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1ccncn1
InChIInChI=1S/C14H14N2O2S/c1-11(17)12-4-2-3-5-13(12)18-8-9-19-14-6-7-15-10-16-14/h2-7,10H,8-9H2,1H3
InChIKeyYZYHZXFLLKQIJK-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.85
Rot. Bonds6

About 1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone

1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone (PubChem CID 63696062) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone
PubChem CID63696062
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1ccncn1
InChIInChI=1S/C14H14N2O2S/c1-11(17)12-4-2-3-5-13(12)18-8-9-19-14-6-7-15-10-16-14/h2-7,10H,8-9H2,1H3
InChIKeyYZYHZXFLLKQIJK-UHFFFAOYSA-N
XLogP2.85
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
CID 43412618
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone
CID 112769086
1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone
CID 43413802
1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone
CID 112774459
1-[2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanone
CID 114527954
1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone
CID 112768989
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77061098
2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136969503
1-[2-[2-[methyl(pyridin-4-ylmethyl)amino]ethoxy]phenyl]ethanone
CID 62052597
1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112774329

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone?
The IUPAC name of 1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone (CID 63696062) is 1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone is CC(=O)c1ccccc1OCCSc1ccncn1.
What is the InChIKey of 1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone?
The InChIKey is YZYHZXFLLKQIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-11(17)12-4-2-3-5-13(12)18-8-9-19-14-6-7-15-10-16-14/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone?
1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone has a molecular weight of 274.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone is sourced from PubChem (CID 63696062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).