4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine

C7H7F3N2OS — CID 91558618

IUPAC4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine
SMILESCSc1ccnc(OCC(F)(F)F)n1
InChIInChI=1S/C7H7F3N2OS/c1-14-5-2-3-11-6(12-5)13-4-7(8,9)10/h2-3H,4H2,1H3
InChIKeyKVUHNTLSTPWYKA-UHFFFAOYSA-N
MW224.21 g/mol
LogP2.14
Rot. Bonds3

About 4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine

4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine (PubChem CID 91558618) has the molecular formula C7H7F3N2OS and a molecular weight of 224.21 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine.

Molecular Properties

Compound Name4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine
PubChem CID91558618
Molecular FormulaC7H7F3N2OS
Molecular Weight224.21 g/mol
Exact Mass224.02
IUPAC Name4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine
SMILESCSc1ccnc(OCC(F)(F)F)n1
InChIInChI=1S/C7H7F3N2OS/c1-14-5-2-3-11-6(12-5)13-4-7(8,9)10/h2-3H,4H2,1H3
InChIKeyKVUHNTLSTPWYKA-UHFFFAOYSA-N
XLogP2.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine?
The IUPAC name of 4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine (CID 91558618) is 4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine.
What is the SMILES notation for 4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine?
The canonical SMILES for 4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine is CSc1ccnc(OCC(F)(F)F)n1.
What is the InChIKey of 4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine?
The InChIKey is KVUHNTLSTPWYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2OS/c1-14-5-2-3-11-6(12-5)13-4-7(8,9)10/h2-3H,4H2,1H3.
What are the key properties of 4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine?
4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine has a molecular weight of 224.21 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(2,2,2-trifluoroethoxy)pyrimidine is sourced from PubChem (CID 91558618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).