2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone

C13H12N2OS — CID 12985829

IUPAC2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone
SMILESCSc1nccc(CC(=O)c2ccccc2)n1
InChIInChI=1S/C13H12N2OS/c1-17-13-14-8-7-11(15-13)9-12(16)10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyRERFOTMKOSGPFE-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.62
Rot. Bonds4

About 2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone

2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone (PubChem CID 12985829) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone
PubChem CID12985829
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone
SMILESCSc1nccc(CC(=O)c2ccccc2)n1
InChIInChI=1S/C13H12N2OS/c1-17-13-14-8-7-11(15-13)9-12(16)10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyRERFOTMKOSGPFE-UHFFFAOYSA-N
XLogP2.62
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone 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-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone?
The IUPAC name of 2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone (CID 12985829) is 2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone is CSc1nccc(CC(=O)c2ccccc2)n1.
What is the InChIKey of 2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone?
The InChIKey is RERFOTMKOSGPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-17-13-14-8-7-11(15-13)9-12(16)10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone?
2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone has a molecular weight of 244.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylpyrimidin-4-yl)-1-phenylethanone is sourced from PubChem (CID 12985829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).