1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one

C14H14N2OS — CID 112677684

IUPAC1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Sc1nccc(C)n1
InChIInChI=1S/C14H14N2OS/c1-3-12(17)11-6-4-5-7-13(11)18-14-15-9-8-10(2)16-14/h4-9H,3H2,1-2H3
InChIKeyCLOIYKXGPSUMFH-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.53
Rot. Bonds4

About 1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one

1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one (PubChem CID 112677684) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one
PubChem CID112677684
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Sc1nccc(C)n1
InChIInChI=1S/C14H14N2OS/c1-3-12(17)11-6-4-5-7-13(11)18-14-15-9-8-10(2)16-14/h4-9H,3H2,1-2H3
InChIKeyCLOIYKXGPSUMFH-UHFFFAOYSA-N
XLogP3.53
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one?
The IUPAC name of 1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one (CID 112677684) is 1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one.
What is the SMILES notation for 1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one?
The canonical SMILES for 1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one is CCC(=O)c1ccccc1Sc1nccc(C)n1.
What is the InChIKey of 1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one?
The InChIKey is CLOIYKXGPSUMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-3-12(17)11-6-4-5-7-13(11)18-14-15-9-8-10(2)16-14/h4-9H,3H2,1-2H3.
What are the key properties of 1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one?
1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one has a molecular weight of 258.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one is sourced from PubChem (CID 112677684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).