4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid

C9H9F3N2O2S — CID 63098452

IUPAC4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCc1cnc(SC(CC(=O)O)C(F)(F)F)nc1
InChIInChI=1S/C9H9F3N2O2S/c1-5-3-13-8(14-4-5)17-6(2-7(15)16)9(10,11)12/h3-4,6H,2H2,1H3,(H,15,16)
InChIKeyFUOPCSVBYWGTMU-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.28
Rot. Bonds4

About 4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid

4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid (PubChem CID 63098452) has the molecular formula C9H9F3N2O2S and a molecular weight of 266.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
PubChem CID63098452
Molecular FormulaC9H9F3N2O2S
Molecular Weight266.24 g/mol
Exact Mass266.03
IUPAC Name4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCc1cnc(SC(CC(=O)O)C(F)(F)F)nc1
InChIInChI=1S/C9H9F3N2O2S/c1-5-3-13-8(14-4-5)17-6(2-7(15)16)9(10,11)12/h3-4,6H,2H2,1H3,(H,15,16)
InChIKeyFUOPCSVBYWGTMU-UHFFFAOYSA-N
XLogP2.28
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid (CID 63098452) is 4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid is Cc1cnc(SC(CC(=O)O)C(F)(F)F)nc1.
What is the InChIKey of 4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid?
The InChIKey is FUOPCSVBYWGTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2S/c1-5-3-13-8(14-4-5)17-6(2-7(15)16)9(10,11)12/h3-4,6H,2H2,1H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid?
4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid has a molecular weight of 266.24 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 63098452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).