4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine

C9H9F3N2S — CID 57102168

IUPAC4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine
SMILESCc1ccnc(SCC=CC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2S/c1-7-3-5-13-8(14-7)15-6-2-4-9(10,11)12/h2-5H,6H2,1H3
InChIKeyWSWWQEVFEJKUQJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP3.00
Rot. Bonds3

About 4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine

4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine (PubChem CID 57102168) has the molecular formula C9H9F3N2S and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine
PubChem CID57102168
Molecular FormulaC9H9F3N2S
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine
SMILESCc1ccnc(SCC=CC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2S/c1-7-3-5-13-8(14-7)15-6-2-4-9(10,11)12/h2-5H,6H2,1H3
InChIKeyWSWWQEVFEJKUQJ-UHFFFAOYSA-N
XLogP3.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine?
The IUPAC name of 4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine (CID 57102168) is 4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine.
What is the SMILES notation for 4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine?
The canonical SMILES for 4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine is Cc1ccnc(SCC=CC(F)(F)F)n1.
What is the InChIKey of 4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine?
The InChIKey is WSWWQEVFEJKUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2S/c1-7-3-5-13-8(14-7)15-6-2-4-9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of 4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine?
4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine has a molecular weight of 234.25 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,4,4-trifluorobut-2-enylsulfanyl)pyrimidine is sourced from PubChem (CID 57102168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).