1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one

C13H11FN2OS — CID 43802512

IUPAC1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one
SMILESO=C(CSc1ncccn1)Cc1ccccc1F
InChIInChI=1S/C13H11FN2OS/c14-12-5-2-1-4-10(12)8-11(17)9-18-13-15-6-3-7-16-13/h1-7H,8-9H2
InChIKeyWKYNOTRBOPOBDJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.52
Rot. Bonds5

About 1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one

1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one (PubChem CID 43802512) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one
PubChem CID43802512
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one
SMILESO=C(CSc1ncccn1)Cc1ccccc1F
InChIInChI=1S/C13H11FN2OS/c14-12-5-2-1-4-10(12)8-11(17)9-18-13-15-6-3-7-16-13/h1-7H,8-9H2
InChIKeyWKYNOTRBOPOBDJ-UHFFFAOYSA-N
XLogP2.52
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one?
The IUPAC name of 1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one (CID 43802512) is 1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one.
What is the SMILES notation for 1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one?
The canonical SMILES for 1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one is O=C(CSc1ncccn1)Cc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one?
The InChIKey is WKYNOTRBOPOBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c14-12-5-2-1-4-10(12)8-11(17)9-18-13-15-6-3-7-16-13/h1-7H,8-9H2.
What are the key properties of 1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one?
1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one is sourced from PubChem (CID 43802512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).