3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid

C8H9FN2O2S — CID 104606116

IUPAC3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C8H9FN2O2S/c1-5(7(12)13)4-14-8-10-2-6(9)3-11-8/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyMHRICZSBTXBZCF-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.43
Rot. Bonds4

About 3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid

3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 104606116) has the molecular formula C8H9FN2O2S and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid
PubChem CID104606116
Molecular FormulaC8H9FN2O2S
Molecular Weight216.24 g/mol
Exact Mass216.04
IUPAC Name3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C8H9FN2O2S/c1-5(7(12)13)4-14-8-10-2-6(9)3-11-8/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyMHRICZSBTXBZCF-UHFFFAOYSA-N
XLogP1.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid (CID 104606116) is 3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid is CC(CSc1ncc(F)cn1)C(=O)O.
What is the InChIKey of 3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is MHRICZSBTXBZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O2S/c1-5(7(12)13)4-14-8-10-2-6(9)3-11-8/h2-3,5H,4H2,1H3,(H,12,13).
What are the key properties of 3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid?
3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 216.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 104606116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).