2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one

C6H5F3N2OS — CID 118703441

IUPAC2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCSc1ncc(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C6H5F3N2OS/c1-13-5-10-2-3(4(12)11-5)6(7,8)9/h2H,1H3,(H,10,11,12)
InChIKeyVHIPVQIRILHWPT-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.51
Rot. Bonds1

About 2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one

2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 118703441) has the molecular formula C6H5F3N2OS and a molecular weight of 210.18 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID118703441
Molecular FormulaC6H5F3N2OS
Molecular Weight210.18 g/mol
Exact Mass210.01
IUPAC Name2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCSc1ncc(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C6H5F3N2OS/c1-13-5-10-2-3(4(12)11-5)6(7,8)9/h2H,1H3,(H,10,11,12)
InChIKeyVHIPVQIRILHWPT-UHFFFAOYSA-N
XLogP1.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-2-(methylthio)pyrimidin-4(3H)-one
CID 240575
5-Fluoro-2-(methylthio)-4(3H)-pyrimidinone
CID 676408
4-Hydroxy-2-(methylthio)pyrimidine-5-carbonitrile
CID 2727863
4(1H)-Pyrimidinone, 6-fluoro-2-(methylthio)-5-(trifluoromethyl)-
CID 136168076
5-methyl-2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136328958
2-(Ethylsulfanyl)-5-methylpyrimidin-4(3H)-one
CID 598411
trifluoro-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]boranuide
CID 133613692
2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 152779541
ethane;5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 168894133
5-(aminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 83851835
potassium trifluoro-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]boranuide
CID 133613691
2-(chloromethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
CID 133625465

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one (CID 118703441) is 2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one is CSc1ncc(C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is VHIPVQIRILHWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2OS/c1-13-5-10-2-3(4(12)11-5)6(7,8)9/h2H,1H3,(H,10,11,12).
What are the key properties of 2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 210.18 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 118703441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).