2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid

C12H10N2O2S — CID 615022

IUPAC2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid
SMILESO=C(O)C(Sc1ncccn1)c1ccccc1
InChIInChI=1S/C12H10N2O2S/c15-11(16)10(9-5-2-1-3-6-9)17-12-13-7-4-8-14-12/h1-8,10H,(H,15,16)
InChIKeyYOENNECCQWXNRA-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.39
Rot. Bonds4

About 2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid

2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid (PubChem CID 615022) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid.

Molecular Properties

Compound Name2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid
PubChem CID615022
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid
SMILESO=C(O)C(Sc1ncccn1)c1ccccc1
InChIInChI=1S/C12H10N2O2S/c15-11(16)10(9-5-2-1-3-6-9)17-12-13-7-4-8-14-12/h1-8,10H,(H,15,16)
InChIKeyYOENNECCQWXNRA-UHFFFAOYSA-N
XLogP2.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid?
The IUPAC name of 2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid (CID 615022) is 2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid.
What is the SMILES notation for 2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid?
The canonical SMILES for 2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid is O=C(O)C(Sc1ncccn1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid?
The InChIKey is YOENNECCQWXNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-11(16)10(9-5-2-1-3-6-9)17-12-13-7-4-8-14-12/h1-8,10H,(H,15,16).
What are the key properties of 2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid?
2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid has a molecular weight of 246.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-pyrimidin-2-ylsulfanylacetic acid is sourced from PubChem (CID 615022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).