2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid

C6H5FN2O2S — CID 79356782

IUPAC2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid
SMILESO=C(O)C(F)Sc1ccncn1
InChIInChI=1S/C6H5FN2O2S/c7-5(6(10)11)12-4-1-2-8-3-9-4/h1-3,5H,(H,10,11)
InChIKeyKFQYMWUZPLNENM-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.95
Rot. Bonds3

About 2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid

2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid (PubChem CID 79356782) has the molecular formula C6H5FN2O2S and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid.

Molecular Properties

Compound Name2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid
PubChem CID79356782
Molecular FormulaC6H5FN2O2S
Molecular Weight188.18 g/mol
Exact Mass188.01
IUPAC Name2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid
SMILESO=C(O)C(F)Sc1ccncn1
InChIInChI=1S/C6H5FN2O2S/c7-5(6(10)11)12-4-1-2-8-3-9-4/h1-3,5H,(H,10,11)
InChIKeyKFQYMWUZPLNENM-UHFFFAOYSA-N
XLogP0.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Pyrimidin-2-ylthio)acetic acid
CID 581022
4-Methylthiopyrimidine
CID 5324771
4-(Ethylsulfanyl)pyrimidine
CID 45080484
4-(Methylsulfanyl)pyrimidine-2-carboxylic acid
CID 121552392
2-[2-(Carbamoylmethylthio)pyrimidin-4-ylthio]acetamide
CID 24321009
2-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 23535283
2-Methoxy-4-methylsulfanyl-pyrimidine
CID 295924
3-(Pyrimidin-2-ylsulfanyl)propanoic acid
CID 9484413
Methyl 3-((2-chloropyrimidin-4-yl)sulfanyl)propanoate
CID 60726932
1-({2-[(2-Oxopropyl)sulfanyl]pyrimidin-4-yl}sulfanyl)propan-2-one
CID 16644568
2-[2-(Carboxymethylthio)pyrimidin-4-ylthio]acetic acid
CID 24321007
4-Butylthiopyrimidine
CID 22924625

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid?
The IUPAC name of 2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid (CID 79356782) is 2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid.
What is the SMILES notation for 2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid?
The canonical SMILES for 2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid is O=C(O)C(F)Sc1ccncn1.
What is the InChIKey of 2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid?
The InChIKey is KFQYMWUZPLNENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O2S/c7-5(6(10)11)12-4-1-2-8-3-9-4/h1-3,5H,(H,10,11).
What are the key properties of 2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid?
2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid has a molecular weight of 188.18 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-pyrimidin-4-ylsulfanylacetic acid is sourced from PubChem (CID 79356782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).