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

C6H4ClF3N2S — CID 54083131

IUPAC5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine
SMILESCSc1ncc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C6H4ClF3N2S/c1-13-5-11-2-3(7)4(12-5)6(8,9)10/h2H,1H3
InChIKeyIRPJOYRKSXBYBE-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.87
Rot. Bonds1

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

5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine (PubChem CID 54083131) has the molecular formula C6H4ClF3N2S and a molecular weight of 228.63 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine
PubChem CID54083131
Molecular FormulaC6H4ClF3N2S
Molecular Weight228.63 g/mol
Exact Mass227.97
IUPAC Name5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine
SMILESCSc1ncc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C6H4ClF3N2S/c1-13-5-11-2-3(7)4(12-5)6(8,9)10/h2H,1H3
InChIKeyIRPJOYRKSXBYBE-UHFFFAOYSA-N
XLogP2.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine (CID 54083131) is 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine is CSc1ncc(Cl)c(C(F)(F)F)n1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine?
The InChIKey is IRPJOYRKSXBYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2S/c1-13-5-11-2-3(7)4(12-5)6(8,9)10/h2H,1H3.
What are the key properties of 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine?
5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine has a molecular weight of 228.63 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 54083131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).