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

C8H8F2N2S — CID 21478910

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine
SMILESFC(F)=CCCSc1ncccn1
InChIInChI=1S/C8H8F2N2S/c9-7(10)3-1-6-13-8-11-4-2-5-12-8/h2-5H,1,6H2
InChIKeyWAFDLCMZCSGPKQ-UHFFFAOYSA-N
MW202.23 g/mol
LogP2.74
Rot. Bonds4

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

2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine (PubChem CID 21478910) has the molecular formula C8H8F2N2S and a molecular weight of 202.23 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine
PubChem CID21478910
Molecular FormulaC8H8F2N2S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine
SMILESFC(F)=CCCSc1ncccn1
InChIInChI=1S/C8H8F2N2S/c9-7(10)3-1-6-13-8-11-4-2-5-12-8/h2-5H,1,6H2
InChIKeyWAFDLCMZCSGPKQ-UHFFFAOYSA-N
XLogP2.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4,4-difluorobut-3-enylsulfanyl)pyrimidine?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine (CID 21478910) is 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine is FC(F)=CCCSc1ncccn1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine?
The InChIKey is WAFDLCMZCSGPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2S/c9-7(10)3-1-6-13-8-11-4-2-5-12-8/h2-5H,1,6H2.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine?
2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine has a molecular weight of 202.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine is sourced from PubChem (CID 21478910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).