2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid

C12H10N2O2S — CID 16641784

IUPAC2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C12H10N2O2S/c15-12(16)7-17-11-6-10(13-8-14-11)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16)
InChIKeyXBWZIQUVDKYKJX-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.32
Rot. Bonds4

About 2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid

2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid (PubChem CID 16641784) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid
PubChem CID16641784
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C12H10N2O2S/c15-12(16)7-17-11-6-10(13-8-14-11)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16)
InChIKeyXBWZIQUVDKYKJX-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid (CID 16641784) is 2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid is O=C(O)CSc1cc(-c2ccccc2)ncn1.
What is the InChIKey of 2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is XBWZIQUVDKYKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-12(16)7-17-11-6-10(13-8-14-11)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16).
What are the key properties of 2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid?
2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 246.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 16641784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).