2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine

C12H12F4N2S2 — CID 21478894

IUPAC2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine
SMILESFC(F)=CCCSc1ccnc(SCCC=C(F)F)n1
InChIInChI=1S/C12H12F4N2S2/c13-9(14)3-1-7-19-11-5-6-17-12(18-11)20-8-2-4-10(15)16/h3-6H,1-2,7-8H2
InChIKeyABFGUTUDRVQMIG-UHFFFAOYSA-N
MW324.37 g/mol
LogP5.00
Rot. Bonds8

About 2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine

2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine (PubChem CID 21478894) has the molecular formula C12H12F4N2S2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine
PubChem CID21478894
Molecular FormulaC12H12F4N2S2
Molecular Weight324.37 g/mol
Exact Mass324.04
IUPAC Name2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine
SMILESFC(F)=CCCSc1ccnc(SCCC=C(F)F)n1
InChIInChI=1S/C12H12F4N2S2/c13-9(14)3-1-7-19-11-5-6-17-12(18-11)20-8-2-4-10(15)16/h3-6H,1-2,7-8H2
InChIKeyABFGUTUDRVQMIG-UHFFFAOYSA-N
XLogP5.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine?
The IUPAC name of 2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine (CID 21478894) is 2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine.
What is the SMILES notation for 2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine?
The canonical SMILES for 2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine is FC(F)=CCCSc1ccnc(SCCC=C(F)F)n1.
What is the InChIKey of 2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine?
The InChIKey is ABFGUTUDRVQMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2S2/c13-9(14)3-1-7-19-11-5-6-17-12(18-11)20-8-2-4-10(15)16/h3-6H,1-2,7-8H2.
What are the key properties of 2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine?
2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine has a molecular weight of 324.37 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4,4-difluorobut-3-enylsulfanyl)pyrimidine is sourced from PubChem (CID 21478894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).