2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine

C12H9F3N2S — CID 71232496

IUPAC2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine
SMILESCSc1ncc(C(F)(F)F)c(-c2ccccc2)n1
InChIInChI=1S/C12H9F3N2S/c1-18-11-16-7-9(12(13,14)15)10(17-11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyJCQSLYDMJOWJKB-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.88
Rot. Bonds2

About 2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine

2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine (PubChem CID 71232496) has the molecular formula C12H9F3N2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine
PubChem CID71232496
Molecular FormulaC12H9F3N2S
Molecular Weight270.28 g/mol
Exact Mass270.04
IUPAC Name2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine
SMILESCSc1ncc(C(F)(F)F)c(-c2ccccc2)n1
InChIInChI=1S/C12H9F3N2S/c1-18-11-16-7-9(12(13,14)15)10(17-11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyJCQSLYDMJOWJKB-UHFFFAOYSA-N
XLogP3.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine (CID 71232496) is 2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine is CSc1ncc(C(F)(F)F)c(-c2ccccc2)n1.
What is the InChIKey of 2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine?
The InChIKey is JCQSLYDMJOWJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2S/c1-18-11-16-7-9(12(13,14)15)10(17-11)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine?
2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine has a molecular weight of 270.28 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 71232496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).