3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one

C9H12N2OS — CID 59531346

IUPAC3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one
SMILESCC(C)C(=O)CSc1ncccn1
InChIInChI=1S/C9H12N2OS/c1-7(2)8(12)6-13-9-10-4-3-5-11-9/h3-5,7H,6H2,1-2H3
InChIKeyOSDLJJRAVFKBKU-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.79
Rot. Bonds4

About 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one

3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one (PubChem CID 59531346) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one.

Molecular Properties

Compound Name3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one
PubChem CID59531346
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one
SMILESCC(C)C(=O)CSc1ncccn1
InChIInChI=1S/C9H12N2OS/c1-7(2)8(12)6-13-9-10-4-3-5-11-9/h3-5,7H,6H2,1-2H3
InChIKeyOSDLJJRAVFKBKU-UHFFFAOYSA-N
XLogP1.79
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one 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-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one?
The IUPAC name of 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one (CID 59531346) is 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one.
What is the SMILES notation for 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one?
The canonical SMILES for 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one is CC(C)C(=O)CSc1ncccn1.
What is the InChIKey of 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one?
The InChIKey is OSDLJJRAVFKBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-7(2)8(12)6-13-9-10-4-3-5-11-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one?
3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one has a molecular weight of 196.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-one is sourced from PubChem (CID 59531346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).