1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone

C15H15NO2S — CID 2803526

IUPAC1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1ccccn1
InChIInChI=1S/C15H15NO2S/c1-11(17)12-6-7-14(18-2)13(9-12)10-19-15-5-3-4-8-16-15/h3-9H,10H2,1-2H3
InChIKeyLIQIPZQFCBWMRN-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.59
Rot. Bonds5

About 1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone

1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone (PubChem CID 2803526) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone
PubChem CID2803526
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1ccccn1
InChIInChI=1S/C15H15NO2S/c1-11(17)12-6-7-14(18-2)13(9-12)10-19-15-5-3-4-8-16-15/h3-9H,10H2,1-2H3
InChIKeyLIQIPZQFCBWMRN-UHFFFAOYSA-N
XLogP3.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone (CID 2803526) is 1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1ccccn1.
What is the InChIKey of 1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone?
The InChIKey is LIQIPZQFCBWMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-11(17)12-6-7-14(18-2)13(9-12)10-19-15-5-3-4-8-16-15/h3-9H,10H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone?
1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone has a molecular weight of 273.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 2803526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).