2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid

C12H10N2O2S — CID 107555200

IUPAC2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid
SMILESCc1cccc(Sc2nccc(C(=O)O)n2)c1
InChIInChI=1S/C12H10N2O2S/c1-8-3-2-4-9(7-8)17-12-13-6-5-10(14-12)11(15)16/h2-7H,1H3,(H,15,16)
InChIKeyXHJGQVWQXASJIL-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.63
Rot. Bonds3

About 2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid

2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid (PubChem CID 107555200) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid
PubChem CID107555200
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid
SMILESCc1cccc(Sc2nccc(C(=O)O)n2)c1
InChIInChI=1S/C12H10N2O2S/c1-8-3-2-4-9(7-8)17-12-13-6-5-10(14-12)11(15)16/h2-7H,1H3,(H,15,16)
InChIKeyXHJGQVWQXASJIL-UHFFFAOYSA-N
XLogP2.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic 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 2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid (CID 107555200) is 2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid is Cc1cccc(Sc2nccc(C(=O)O)n2)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid?
The InChIKey is XHJGQVWQXASJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-8-3-2-4-9(7-8)17-12-13-6-5-10(14-12)11(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid?
2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).