6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

C7H6ClF3N2OS — CID 114582237

IUPAC6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCSC(F)(F)F
InChIInChI=1S/C7H6ClF3N2OS/c8-5-3-6(14)13(4-12-5)1-2-15-7(9,10)11/h3-4H,1-2H2
InChIKeyOWUXGEJYMYHWBA-UHFFFAOYSA-N
MW258.65 g/mol
LogP2.15
Rot. Bonds3

About 6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (PubChem CID 114582237) has the molecular formula C7H6ClF3N2OS and a molecular weight of 258.65 g/mol. Its IUPAC name is 6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
PubChem CID114582237
Molecular FormulaC7H6ClF3N2OS
Molecular Weight258.65 g/mol
Exact Mass257.98
IUPAC Name6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCSC(F)(F)F
InChIInChI=1S/C7H6ClF3N2OS/c8-5-3-6(14)13(4-12-5)1-2-15-7(9,10)11/h3-4H,1-2H2
InChIKeyOWUXGEJYMYHWBA-UHFFFAOYSA-N
XLogP2.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114581808
6-Chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582043
6-Chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582055
6-Chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114582209
5,6-Dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583103
5-Bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583532
6-Chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583958
6-Chloro-2-ethyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114584339
3-[2-(Trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116622743
6-Chloro-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one
CID 130526694
6-Chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114582127
6-Chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
CID 114582380

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (CID 114582237) is 6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is O=c1cc(Cl)ncn1CCSC(F)(F)F.
What is the InChIKey of 6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The InChIKey is OWUXGEJYMYHWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2OS/c8-5-3-6(14)13(4-12-5)1-2-15-7(9,10)11/h3-4H,1-2H2.
What are the key properties of 6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one has a molecular weight of 258.65 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114582237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).