2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone

C14H11F3N2OS — CID 935313

IUPAC2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C14H11F3N2OS/c1-9-7-12(14(15,16)17)19-13(18-9)21-8-11(20)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyRMOINYOZUJSSER-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.78
Rot. Bonds4

About 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone

2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone (PubChem CID 935313) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone
PubChem CID935313
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C14H11F3N2OS/c1-9-7-12(14(15,16)17)19-13(18-9)21-8-11(20)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyRMOINYOZUJSSER-UHFFFAOYSA-N
XLogP3.78
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
4-{[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 56932122
1-(3,4-Dimethyl-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 784992
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2457762
2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 829545
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-acetamide
CID 652313
2-(4-Methyl-6-piperidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 653296
2-((4-Methyl-6-morpholinopyrimidin-2-yl)thio)-1-phenylethanone
CID 740781
2-(4-Methyl-6-pyrrolidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 865548
2-{[4-Methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 1266660
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-1-p-tolyl-ethanone
CID 1374630

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone (CID 935313) is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone is Cc1cc(C(F)(F)F)nc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is RMOINYOZUJSSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c1-9-7-12(14(15,16)17)19-13(18-9)21-8-11(20)10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone?
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 312.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 935313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).