4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C12H9FN2O3S — CID 63098945

IUPAC4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2nccc(=O)[nH]2)c1
InChIInChI=1S/C12H9FN2O3S/c13-9-2-1-7(11(17)18)5-8(9)6-19-12-14-4-3-10(16)15-12/h1-5H,6H2,(H,17,18)(H,14,15,16)
InChIKeyIGXRQROUNZCYOV-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.90
Rot. Bonds4

About 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 63098945) has the molecular formula C12H9FN2O3S and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID63098945
Molecular FormulaC12H9FN2O3S
Molecular Weight280.28 g/mol
Exact Mass280.03
IUPAC Name4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2nccc(=O)[nH]2)c1
InChIInChI=1S/C12H9FN2O3S/c13-9-2-1-7(11(17)18)5-8(9)6-19-12-14-4-3-10(16)15-12/h1-5H,6H2,(H,17,18)(H,14,15,16)
InChIKeyIGXRQROUNZCYOV-UHFFFAOYSA-N
XLogP1.90
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 107459092
4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid
CID 107778942
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28914087
2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 106698582
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 2798614
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 60731037
2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 114012409
3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 102774932
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 43793884
3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid
CID 107452024

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 63098945) is 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(F)c(CSc2nccc(=O)[nH]2)c1.
What is the InChIKey of 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is IGXRQROUNZCYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3S/c13-9-2-1-7(11(17)18)5-8(9)6-19-12-14-4-3-10(16)15-12/h1-5H,6H2,(H,17,18)(H,14,15,16).
What are the key properties of 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 63098945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).