2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H15F3N2O3S — CID 137152958

IUPAC2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCCO[C@H]2CCCCO2)[nH]1
InChIInChI=1S/C12H15F3N2O3S/c13-12(14,15)8-7-9(18)17-11(16-8)21-6-5-20-10-3-1-2-4-19-10/h7,10H,1-6H2,(H,16,17,18)/t10-/m0/s1
InChIKeyDRBKPLXGSLVRFZ-JTQLQIEISA-N
MW324.32 g/mol
LogP2.42
Rot. Bonds5

About 2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137152958) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137152958
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCCO[C@H]2CCCCO2)[nH]1
InChIInChI=1S/C12H15F3N2O3S/c13-12(14,15)8-7-9(18)17-11(16-8)21-6-5-20-10-3-1-2-4-19-10/h7,10H,1-6H2,(H,16,17,18)/t10-/m0/s1
InChIKeyDRBKPLXGSLVRFZ-JTQLQIEISA-N
XLogP2.42
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136923310
2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797626
4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid
CID 79149758
6-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-1H-pyrimidine-2,4-dione
CID 66826611
2-[2-[2-[2-(oxetan-2-yloxy)ethylsulfanyl]ethylsulfanyl]ethoxy]oxane
CID 142135457
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136794905
4-[2-(oxan-2-yloxy)ethoxymethyl]-1H-pyrimidin-6-one
CID 178051551
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706587
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923123
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
methyl 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 135561706

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137152958) is 2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCCO[C@H]2CCCCO2)[nH]1.
What is the InChIKey of 2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is DRBKPLXGSLVRFZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c13-12(14,15)8-7-9(18)17-11(16-8)21-6-5-20-10-3-1-2-4-19-10/h7,10H,1-6H2,(H,16,17,18)/t10-/m0/s1.
What are the key properties of 2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 324.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137152958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).