2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine

C12H9F3N2S — CID 13317021

IUPAC2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cnc(SCc2ccccc2)nc1
InChIInChI=1S/C12H9F3N2S/c13-12(14,15)10-6-16-11(17-7-10)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyCLTWHBOOBMCRCH-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.79
Rot. Bonds3

About 2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine

2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine (PubChem CID 13317021) has the molecular formula C12H9F3N2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine
PubChem CID13317021
Molecular FormulaC12H9F3N2S
Molecular Weight270.28 g/mol
Exact Mass270.04
IUPAC Name2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cnc(SCc2ccccc2)nc1
InChIInChI=1S/C12H9F3N2S/c13-12(14,15)10-6-16-11(17-7-10)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyCLTWHBOOBMCRCH-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 2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine (CID 13317021) is 2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine is FC(F)(F)c1cnc(SCc2ccccc2)nc1.
What is the InChIKey of 2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine?
The InChIKey is CLTWHBOOBMCRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2S/c13-12(14,15)10-6-16-11(17-7-10)18-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine?
2-benzylsulfanyl-5-(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 2-benzylsulfanyl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 13317021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).