(2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid

C6H5FN2O2S — CID 1482810

IUPAC(2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid
SMILESO=C(O)[C@H](F)Sc1ncccn1
InChIInChI=1S/C6H5FN2O2S/c7-4(5(10)11)12-6-8-2-1-3-9-6/h1-4H,(H,10,11)/t4-/m1/s1
InChIKeyBLJHCMCKRYBABF-SCSAIBSYSA-N
MW188.18 g/mol
LogP0.95
Rot. Bonds3

About (2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid

(2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid (PubChem CID 1482810) has the molecular formula C6H5FN2O2S and a molecular weight of 188.18 g/mol. Its IUPAC name is (2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid.

Molecular Properties

Compound Name(2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid
PubChem CID1482810
Molecular FormulaC6H5FN2O2S
Molecular Weight188.18 g/mol
Exact Mass188.01
IUPAC Name(2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid
SMILESO=C(O)[C@H](F)Sc1ncccn1
InChIInChI=1S/C6H5FN2O2S/c7-4(5(10)11)12-6-8-2-1-3-9-6/h1-4H,(H,10,11)/t4-/m1/s1
InChIKeyBLJHCMCKRYBABF-SCSAIBSYSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid?
The IUPAC name of (2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid (CID 1482810) is (2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid.
What is the SMILES notation for (2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid?
The canonical SMILES for (2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid is O=C(O)[C@H](F)Sc1ncccn1.
What is the InChIKey of (2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid?
The InChIKey is BLJHCMCKRYBABF-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H5FN2O2S/c7-4(5(10)11)12-6-8-2-1-3-9-6/h1-4H,(H,10,11)/t4-/m1/s1.
What are the key properties of (2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid?
(2R)-2-fluoro-2-pyrimidin-2-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 (2R)-2-fluoro-2-pyrimidin-2-ylsulfanylacetic acid is sourced from PubChem (CID 1482810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).