2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid

C12H10N2O2S — CID 4598584

IUPAC2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid
SMILESO=C(O)C(Sc1ccncn1)c1ccccc1
InChIInChI=1S/C12H10N2O2S/c15-12(16)11(9-4-2-1-3-5-9)17-10-6-7-13-8-14-10/h1-8,11H,(H,15,16)
InChIKeySMPGUHPUSPHKGC-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.39
Rot. Bonds4

About 2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid

2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid (PubChem CID 4598584) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid.

Molecular Properties

Compound Name2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid
PubChem CID4598584
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid
SMILESO=C(O)C(Sc1ccncn1)c1ccccc1
InChIInChI=1S/C12H10N2O2S/c15-12(16)11(9-4-2-1-3-5-9)17-10-6-7-13-8-14-10/h1-8,11H,(H,15,16)
InChIKeySMPGUHPUSPHKGC-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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Related Compounds

Benzeneacetic acid, alpha-((4-methyl-2-pyrimidinyl)thio)-
CID 617958
3-[(2-Pyrimidinylthio)methyl]benzoic acid
CID 893783
Phenyl(pyrimidin-2-ylsulfanyl) acetic acid
CID 615022
3-Hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one
CID 118708976
2-Aminopyrimidine and p-phenylenediacetic acid
CID 67107797
2,2-Dimethyl-3-(2-fluorophenyl)-3-(4-methylthio-5-pyrimidinyl)propanoic acid
CID 18662967
{[2-Amino-5-cyano-6-(methylthio)-4-pyrimidinyl]thio}(phenyl)acetic acid
CID 2962021
4-(Pyrimidin-2-ylsulfanylmethyl)benzoic acid
CID 1239400
2-(2-Fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid
CID 23227013
1-(2-Fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one
CID 43802512
1-(4-Fluorophenyl)-3-pyrimidin-2-ylsulfanylpropan-2-one
CID 43802513
Methyl 2-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
CID 53530740

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid?
The IUPAC name of 2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid (CID 4598584) is 2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid.
What is the SMILES notation for 2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid?
The canonical SMILES for 2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid is O=C(O)C(Sc1ccncn1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid?
The InChIKey is SMPGUHPUSPHKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-12(16)11(9-4-2-1-3-5-9)17-10-6-7-13-8-14-10/h1-8,11H,(H,15,16).
What are the key properties of 2-phenyl-2-pyrimidin-4-ylsulfanylacetic acid?
2-phenyl-2-pyrimidin-4-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-4-ylsulfanylacetic acid is sourced from PubChem (CID 4598584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).