2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone

C14H14N2OS — CID 665089

IUPAC2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone
SMILESCc1cc(SCC(=O)c2ccccc2)nc(C)n1
InChIInChI=1S/C14H14N2OS/c1-10-8-14(16-11(2)15-10)18-9-13(17)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyXBIDNWBXWPYBJO-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.07
Rot. Bonds4

About 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone

2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone (PubChem CID 665089) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone
PubChem CID665089
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone
SMILESCc1cc(SCC(=O)c2ccccc2)nc(C)n1
InChIInChI=1S/C14H14N2OS/c1-10-8-14(16-11(2)15-10)18-9-13(17)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyXBIDNWBXWPYBJO-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone (CID 665089) is 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone is Cc1cc(SCC(=O)c2ccccc2)nc(C)n1.
What is the InChIKey of 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone?
The InChIKey is XBIDNWBXWPYBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-10-8-14(16-11(2)15-10)18-9-13(17)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone?
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone has a molecular weight of 258.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 665089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).