1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone

C12H9FN2OS — CID 2392963

IUPAC1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)c1ccccc1F
InChIInChI=1S/C12H9FN2OS/c13-10-5-2-1-4-9(10)11(16)8-17-12-14-6-3-7-15-12/h1-7H,8H2
InChIKeyVBQAMQXHIIPFKP-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.59
Rot. Bonds4

About 1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone

1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 2392963) has the molecular formula C12H9FN2OS and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID2392963
Molecular FormulaC12H9FN2OS
Molecular Weight248.28 g/mol
Exact Mass248.04
IUPAC Name1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)c1ccccc1F
InChIInChI=1S/C12H9FN2OS/c13-10-5-2-1-4-9(10)11(16)8-17-12-14-6-3-7-15-12/h1-7H,8H2
InChIKeyVBQAMQXHIIPFKP-UHFFFAOYSA-N
XLogP2.59
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone (CID 2392963) is 1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is VBQAMQXHIIPFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2OS/c13-10-5-2-1-4-9(10)11(16)8-17-12-14-6-3-7-15-12/h1-7H,8H2.
What are the key properties of 1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone?
1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 248.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 2392963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).