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

C12H9FN2O3S — CID 106698582

IUPAC2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nccc(=O)[nH]2)cc1F
InChIInChI=1S/C12H9FN2O3S/c13-9-5-7(1-2-8(9)11(17)18)6-19-12-14-4-3-10(16)15-12/h1-5H,6H2,(H,17,18)(H,14,15,16)
InChIKeyOQCHXFARJDFTRH-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.90
Rot. Bonds4

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

2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 106698582) has the molecular formula C12H9FN2O3S and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID106698582
Molecular FormulaC12H9FN2O3S
Molecular Weight280.28 g/mol
Exact Mass280.03
IUPAC Name2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nccc(=O)[nH]2)cc1F
InChIInChI=1S/C12H9FN2O3S/c13-9-5-7(1-2-8(9)11(17)18)6-19-12-14-4-3-10(16)15-12/h1-5H,6H2,(H,17,18)(H,14,15,16)
InChIKeyOQCHXFARJDFTRH-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

3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28914087
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 63098945
2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 114012409
5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 28914515
2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
CID 106698607
2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698744
2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 60731037
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 107459092
2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698663
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698612
2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 106698646
4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 106698577

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 106698582) is 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nccc(=O)[nH]2)cc1F.
What is the InChIKey of 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is OQCHXFARJDFTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3S/c13-9-5-7(1-2-8(9)11(17)18)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 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
2-fluoro-4-[(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 2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 106698582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).