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

C7H7F3N2OS — CID 116622743

IUPAC3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCSC(F)(F)F
InChIInChI=1S/C7H7F3N2OS/c8-7(9,10)14-4-3-12-5-11-2-1-6(12)13/h1-2,5H,3-4H2
InChIKeyUCPOBQOFHCBTFU-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.50
Rot. Bonds3

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

3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (PubChem CID 116622743) has the molecular formula C7H7F3N2OS and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
PubChem CID116622743
Molecular FormulaC7H7F3N2OS
Molecular Weight224.21 g/mol
Exact Mass224.02
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCSC(F)(F)F
InChIInChI=1S/C7H7F3N2OS/c8-7(9,10)14-4-3-12-5-11-2-1-6(12)13/h1-2,5H,3-4H2
InChIKeyUCPOBQOFHCBTFU-UHFFFAOYSA-N
XLogP1.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-Difluoroethyl)pyrimidin-4-one
CID 174957255
2-(Trifluoromethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 175799749
3-(Thietan-3-yl)pyrimidin-4-one
CID 10419565
6-Chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114582237
3-(3,3,3-Trifluoropropyl)pyrimidin-4-one
CID 115696887
3-(2,2-Difluoroethyl)pyrimidin-4-one
CID 116006714
5-Bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617224
5-Iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617227
3-(2,2,2-Trifluoroethyl)-3,4-dihydropyrimidin-4-one
CID 116622731
3-[(1R)-1-methylsulfanylethyl]pyrimidin-4-one
CID 134448162
3-(3-Sulfanylpropyl)pyrimidin-4-one
CID 80030773
3-(2-Sulfanylethyl)pyrimidin-4-one
CID 80031995

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (CID 116622743) is 3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is O=c1ccncn1CCSC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The InChIKey is UCPOBQOFHCBTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2OS/c8-7(9,10)14-4-3-12-5-11-2-1-6(12)13/h1-2,5H,3-4H2.
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one has a molecular weight of 224.21 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 116622743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).