1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone

C13H12N2OS — CID 43802511

IUPAC1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCc1ccccc1C(=O)CSc1ncccn1
InChIInChI=1S/C13H12N2OS/c1-10-5-2-3-6-11(10)12(16)9-17-13-14-7-4-8-15-13/h2-8H,9H2,1H3
InChIKeyWSTJXYDMHKSVRA-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.76
Rot. Bonds4

About 1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone

1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 43802511) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID43802511
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCc1ccccc1C(=O)CSc1ncccn1
InChIInChI=1S/C13H12N2OS/c1-10-5-2-3-6-11(10)12(16)9-17-13-14-7-4-8-15-13/h2-8H,9H2,1H3
InChIKeyWSTJXYDMHKSVRA-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone 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 1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone (CID 43802511) is 1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone is Cc1ccccc1C(=O)CSc1ncccn1.
What is the InChIKey of 1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is WSTJXYDMHKSVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-10-5-2-3-6-11(10)12(16)9-17-13-14-7-4-8-15-13/h2-8H,9H2,1H3.
What are the key properties of 1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone?
1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 244.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 43802511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).