3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid

C12H10N2O2S — CID 893783

IUPAC3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CSc2ncccn2)c1
InChIInChI=1S/C12H10N2O2S/c15-11(16)10-4-1-3-9(7-10)8-17-12-13-5-2-6-14-12/h1-7H,8H2,(H,15,16)
InChIKeyCMSGTJVKKFFSAA-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.47
Rot. Bonds4

About 3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid

3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid (PubChem CID 893783) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid
PubChem CID893783
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CSc2ncccn2)c1
InChIInChI=1S/C12H10N2O2S/c15-11(16)10-4-1-3-9(7-10)8-17-12-13-5-2-6-14-12/h1-7H,8H2,(H,15,16)
InChIKeyCMSGTJVKKFFSAA-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

Analyze 3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid (CID 893783) is 3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1cccc(CSc2ncccn2)c1.
What is the InChIKey of 3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is CMSGTJVKKFFSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-11(16)10-4-1-3-9(7-10)8-17-12-13-5-2-6-14-12/h1-7H,8H2,(H,15,16).
What are the key properties of 3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid?
3-(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 3-(pyrimidin-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 893783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).