Basic information
- CAS
339101-66-5- Standard SMILES
Cn1c(SCc2ccc(F)cc2)nc(C(F)(F)F)cc1=O- InChIKey
CMUMQYGOQFEXCB-UHFFFAOYSA-N- Molecular formula
- C13H10F4N2OS
- Average molar mass
- 318.29 g/mol
Names & identifiers
- Preferred name
- 2-[(4-fluorobenzyl)sulfanyl]-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
- IUPAC
- 2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
- English name
- 2-[(4-Fluorobenzyl)sulfanyl]-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
- Molecular formula
- C13H10F4N2OS
- Molecular weight
- 318.29
Names & synonyms
339101-66-52-[(4-fluorobenzyl)sulfanyl]-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinoneMFCD002435032-((4-Fluorobenzyl)sulfanyl)-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one2-{[(4-fluorophenyl)methyl]sulfanyl}-3-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-oneC13H10F4N2OSAKOS0051028868J-515S2-((4-Fluorobenzyl)thio)-3-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one4(3H)-Pyrimidinone, 2-[[(4-fluorophenyl)methyl]thio]-3-methyl-6-(trifluoromethyl)-
Database identifiers
- CAS
339101-66-5
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 58 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 467
Physicochemical properties
- Boiling point
- 340.5 · 340.5±52.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- -2.65 · -2.65±0.70(Predicted)
Chemistry & industry
Suppliers5 total
Carbone Scientific CO., LTD[email protected]
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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