1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one

C16H18N2O2S — CID 2948957

IUPAC1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1OCCCSc1ncccn1
InChIInChI=1S/C16H18N2O2S/c1-2-14(19)13-7-3-4-8-15(13)20-11-6-12-21-16-17-9-5-10-18-16/h3-5,7-10H,2,6,11-12H2,1H3
InChIKeyLIGKZHIJYQAPCE-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.63
Rot. Bonds8

About 1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one

1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one (PubChem CID 2948957) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one
PubChem CID2948957
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1OCCCSc1ncccn1
InChIInChI=1S/C16H18N2O2S/c1-2-14(19)13-7-3-4-8-15(13)20-11-6-12-21-16-17-9-5-10-18-16/h3-5,7-10H,2,6,11-12H2,1H3
InChIKeyLIGKZHIJYQAPCE-UHFFFAOYSA-N
XLogP3.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.63
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-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one?
The IUPAC name of 1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one (CID 2948957) is 1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one is CCC(=O)c1ccccc1OCCCSc1ncccn1.
What is the InChIKey of 1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one?
The InChIKey is LIGKZHIJYQAPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-2-14(19)13-7-3-4-8-15(13)20-11-6-12-21-16-17-9-5-10-18-16/h3-5,7-10H,2,6,11-12H2,1H3.
What are the key properties of 1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one?
1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one has a molecular weight of 302.40 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-pyrimidin-2-ylsulfanylpropoxy)phenyl]propan-1-one is sourced from PubChem (CID 2948957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).