2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid

C13H9F3N2O2S — CID 801748

IUPAC2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)10-6-9(8-4-2-1-3-5-8)17-12(18-10)21-7-11(19)20/h1-6H,7H2,(H,19,20)
InChIKeyARCPLVXZOVIARQ-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.34
Rot. Bonds4

About 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid

2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 801748) has the molecular formula C13H9F3N2O2S and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID801748
Molecular FormulaC13H9F3N2O2S
Molecular Weight314.29 g/mol
Exact Mass314.03
IUPAC Name2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)10-6-9(8-4-2-1-3-5-8)17-12(18-10)21-7-11(19)20/h1-6H,7H2,(H,19,20)
InChIKeyARCPLVXZOVIARQ-UHFFFAOYSA-N
XLogP3.34
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (CID 801748) is 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is ARCPLVXZOVIARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2S/c14-13(15,16)10-6-9(8-4-2-1-3-5-8)17-12(18-10)21-7-11(19)20/h1-6H,7H2,(H,19,20).
What are the key properties of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 314.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 801748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).