1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one

C15H16N2O2S — CID 2199948

IUPAC1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCSc2ncccn2)cc1
InChIInChI=1S/C15H16N2O2S/c1-2-14(18)12-4-6-13(7-5-12)19-10-11-20-15-16-8-3-9-17-15/h3-9H,2,10-11H2,1H3
InChIKeyASKWMOILMDVAKQ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.24
Rot. Bonds7

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

1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one (PubChem CID 2199948) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one
PubChem CID2199948
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCSc2ncccn2)cc1
InChIInChI=1S/C15H16N2O2S/c1-2-14(18)12-4-6-13(7-5-12)19-10-11-20-15-16-8-3-9-17-15/h3-9H,2,10-11H2,1H3
InChIKeyASKWMOILMDVAKQ-UHFFFAOYSA-N
XLogP3.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one (CID 2199948) is 1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one is CCC(=O)c1ccc(OCCSc2ncccn2)cc1.
What is the InChIKey of 1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one?
The InChIKey is ASKWMOILMDVAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-14(18)12-4-6-13(7-5-12)19-10-11-20-15-16-8-3-9-17-15/h3-9H,2,10-11H2,1H3.
What are the key properties of 1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one?
1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one has a molecular weight of 288.37 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-pyrimidin-2-ylsulfanylethoxy)phenyl]propan-1-one is sourced from PubChem (CID 2199948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).