3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one

C12H8ClF3N2OS — CID 3021383

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nccc(=O)n1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H8ClF3N2OS/c1-20-11-17-5-4-10(19)18(11)9-6-7(12(14,15)16)2-3-8(9)13/h2-6H,1H3
InChIKeyGVONIDBEXADDLX-UHFFFAOYSA-N
MW320.72 g/mol
LogP3.63
Rot. Bonds2

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one

3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one (PubChem CID 3021383) has the molecular formula C12H8ClF3N2OS and a molecular weight of 320.72 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one
PubChem CID3021383
Molecular FormulaC12H8ClF3N2OS
Molecular Weight320.72 g/mol
Exact Mass320.00
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nccc(=O)n1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H8ClF3N2OS/c1-20-11-17-5-4-10(19)18(11)9-6-7(12(14,15)16)2-3-8(9)13/h2-6H,1H3
InChIKeyGVONIDBEXADDLX-UHFFFAOYSA-N
XLogP3.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one (CID 3021383) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one is CSc1nccc(=O)n1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one?
The InChIKey is GVONIDBEXADDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2OS/c1-20-11-17-5-4-10(19)18(11)9-6-7(12(14,15)16)2-3-8(9)13/h2-6H,1H3.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one?
3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one has a molecular weight of 320.72 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 3021383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).