2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine

C13H11F3N2S — CID 150647747

IUPAC2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCCSc1ncc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C13H11F3N2S/c1-2-19-12-17-7-10(8-18-12)9-3-5-11(6-4-9)13(14,15)16/h3-8H,2H2,1H3
InChIKeyJBFRGEXDLIEMSS-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.27
Rot. Bonds3

About 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine

2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 150647747) has the molecular formula C13H11F3N2S and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID150647747
Molecular FormulaC13H11F3N2S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCCSc1ncc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C13H11F3N2S/c1-2-19-12-17-7-10(8-18-12)9-3-5-11(6-4-9)13(14,15)16/h3-8H,2H2,1H3
InChIKeyJBFRGEXDLIEMSS-UHFFFAOYSA-N
XLogP4.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine (CID 150647747) is 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine is CCSc1ncc(-c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is JBFRGEXDLIEMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2S/c1-2-19-12-17-7-10(8-18-12)9-3-5-11(6-4-9)13(14,15)16/h3-8H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine?
2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 284.31 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 150647747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).