2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid

C12H9FN2O2S — CID 104606115

IUPAC2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ncc(F)cn2)cc1
InChIInChI=1S/C12H9FN2O2S/c13-9-6-14-12(15-7-9)18-10-3-1-8(2-4-10)5-11(16)17/h1-4,6-7H,5H2,(H,16,17)
InChIKeyORTHXLBZIVZYSM-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.39
Rot. Bonds4

About 2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid

2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid (PubChem CID 104606115) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid
PubChem CID104606115
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ncc(F)cn2)cc1
InChIInChI=1S/C12H9FN2O2S/c13-9-6-14-12(15-7-9)18-10-3-1-8(2-4-10)5-11(16)17/h1-4,6-7H,5H2,(H,16,17)
InChIKeyORTHXLBZIVZYSM-UHFFFAOYSA-N
XLogP2.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid (CID 104606115) is 2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2ncc(F)cn2)cc1.
What is the InChIKey of 2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid?
The InChIKey is ORTHXLBZIVZYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c13-9-6-14-12(15-7-9)18-10-3-1-8(2-4-10)5-11(16)17/h1-4,6-7H,5H2,(H,16,17).
What are the key properties of 2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid?
2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid has a molecular weight of 264.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoropyrimidin-2-yl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 104606115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).