4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine

C12H9F3N2S — CID 157209336

IUPAC4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nccc(SCc2ccccc2)n1
InChIInChI=1S/C12H9F3N2S/c13-12(14,15)11-16-7-6-10(17-11)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyARSDVZICYHXTGX-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.79
Rot. Bonds3

About 4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine

4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine (PubChem CID 157209336) has the molecular formula C12H9F3N2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine
PubChem CID157209336
Molecular FormulaC12H9F3N2S
Molecular Weight270.28 g/mol
Exact Mass270.04
IUPAC Name4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nccc(SCc2ccccc2)n1
InChIInChI=1S/C12H9F3N2S/c13-12(14,15)11-16-7-6-10(17-11)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyARSDVZICYHXTGX-UHFFFAOYSA-N
XLogP3.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine (CID 157209336) is 4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine is FC(F)(F)c1nccc(SCc2ccccc2)n1.
What is the InChIKey of 4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine?
The InChIKey is ARSDVZICYHXTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2S/c13-12(14,15)11-16-7-6-10(17-11)18-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine?
4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine has a molecular weight of 270.28 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 157209336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).