2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine

C15H13F3N2S — CID 1486657

IUPAC2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESC=C(C)CSc1ncc(-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C15H13F3N2S/c1-10(2)9-21-14-19-7-12(8-20-14)11-4-3-5-13(6-11)15(16,17)18/h3-8H,1,9H2,2H3
InChIKeyVWSOGWYHWFMHSV-UHFFFAOYSA-N
MW310.34 g/mol
LogP4.83
Rot. Bonds4

About 2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine

2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 1486657) has the molecular formula C15H13F3N2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine
PubChem CID1486657
Molecular FormulaC15H13F3N2S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESC=C(C)CSc1ncc(-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C15H13F3N2S/c1-10(2)9-21-14-19-7-12(8-20-14)11-4-3-5-13(6-11)15(16,17)18/h3-8H,1,9H2,2H3
InChIKeyVWSOGWYHWFMHSV-UHFFFAOYSA-N
XLogP4.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 54.83
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 2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine (CID 1486657) is 2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine is C=C(C)CSc1ncc(-c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is VWSOGWYHWFMHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2S/c1-10(2)9-21-14-19-7-12(8-20-14)11-4-3-5-13(6-11)15(16,17)18/h3-8H,1,9H2,2H3.
What are the key properties of 2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine?
2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 310.34 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylsulfanyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 1486657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).