4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid

C12H10N2O2S — CID 1239400

IUPAC4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2ncccn2)cc1
InChIInChI=1S/C12H10N2O2S/c15-11(16)10-4-2-9(3-5-10)8-17-12-13-6-1-7-14-12/h1-7H,8H2,(H,15,16)
InChIKeyAWYQMGKBUVAEHY-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.47
Rot. Bonds4

About 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid

4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid (PubChem CID 1239400) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid
PubChem CID1239400
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2ncccn2)cc1
InChIInChI=1S/C12H10N2O2S/c15-11(16)10-4-2-9(3-5-10)8-17-12-13-6-1-7-14-12/h1-7H,8H2,(H,15,16)
InChIKeyAWYQMGKBUVAEHY-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid (CID 1239400) is 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSc2ncccn2)cc1.
What is the InChIKey of 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is AWYQMGKBUVAEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-11(16)10-4-2-9(3-5-10)8-17-12-13-6-1-7-14-12/h1-7H,8H2,(H,15,16).
What are the key properties of 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid?
4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 246.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 1239400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).