2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine

C12H9F3N2S — CID 18448355

IUPAC2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCSc1nccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H9F3N2S/c1-18-11-16-7-6-10(17-11)8-2-4-9(5-3-8)12(13,14)15/h2-7H,1H3
InChIKeyTYMBZAFFYUTXMW-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.88
Rot. Bonds2

About 2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine

2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 18448355) has the molecular formula C12H9F3N2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID18448355
Molecular FormulaC12H9F3N2S
Molecular Weight270.28 g/mol
Exact Mass270.04
IUPAC Name2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCSc1nccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H9F3N2S/c1-18-11-16-7-6-10(17-11)8-2-4-9(5-3-8)12(13,14)15/h2-7H,1H3
InChIKeyTYMBZAFFYUTXMW-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-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine (CID 18448355) is 2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine is CSc1nccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is TYMBZAFFYUTXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2S/c1-18-11-16-7-6-10(17-11)8-2-4-9(5-3-8)12(13,14)15/h2-7H,1H3.
What are the key properties of 2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]pyrimidine?
2-methylsulfanyl-4-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 18448355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).