2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H11F3N2O2S2 — CID 136756963

IUPAC2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCC[S@@](=O)c2ccccc2)[nH]1
InChIInChI=1S/C13H11F3N2O2S2/c14-13(15,16)10-8-11(19)18-12(17-10)21-6-7-22(20)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18,19)/t22-/m1/s1
InChIKeyUCENGFIWJJFDFF-JOCHJYFZSA-N
MW348.37 g/mol
LogP2.69
Rot. Bonds5

About 2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136756963) has the molecular formula C13H11F3N2O2S2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136756963
Molecular FormulaC13H11F3N2O2S2
Molecular Weight348.37 g/mol
Exact Mass348.02
IUPAC Name2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCC[S@@](=O)c2ccccc2)[nH]1
InChIInChI=1S/C13H11F3N2O2S2/c14-13(15,16)10-8-11(19)18-12(17-10)21-6-7-22(20)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18,19)/t22-/m1/s1
InChIKeyUCENGFIWJJFDFF-JOCHJYFZSA-N
XLogP2.69
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136756963) is 2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCC[S@@](=O)c2ccccc2)[nH]1.
What is the InChIKey of 2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is UCENGFIWJJFDFF-JOCHJYFZSA-N. The full InChI is InChI=1S/C13H11F3N2O2S2/c14-13(15,16)10-8-11(19)18-12(17-10)21-6-7-22(20)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18,19)/t22-/m1/s1.
What are the key properties of 2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 348.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136756963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).