3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid

C8H7F3N2O2S — CID 60716746

IUPAC3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O2S/c9-8(10,11)5-1-3-12-7(13-5)16-4-2-6(14)15/h1,3H,2,4H2,(H,14,15)
InChIKeyACMKAPJEKAFVNV-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.06
Rot. Bonds4

About 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid

3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid (PubChem CID 60716746) has the molecular formula C8H7F3N2O2S and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
PubChem CID60716746
Molecular FormulaC8H7F3N2O2S
Molecular Weight252.22 g/mol
Exact Mass252.02
IUPAC Name3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O2S/c9-8(10,11)5-1-3-12-7(13-5)16-4-2-6(14)15/h1,3H,2,4H2,(H,14,15)
InChIKeyACMKAPJEKAFVNV-UHFFFAOYSA-N
XLogP2.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid (CID 60716746) is 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid is O=C(O)CCSc1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid?
The InChIKey is ACMKAPJEKAFVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2S/c9-8(10,11)5-1-3-12-7(13-5)16-4-2-6(14)15/h1,3H,2,4H2,(H,14,15).
What are the key properties of 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid?
3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid has a molecular weight of 252.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 60716746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).