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

C9H10F2N2S2 — CID 21478879

IUPAC4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine
SMILESCSc1nccc(SCCC=C(F)F)n1
InChIInChI=1S/C9H10F2N2S2/c1-14-9-12-5-4-8(13-9)15-6-2-3-7(10)11/h3-5H,2,6H2,1H3
InChIKeyRFNXWGLSGWSCGB-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.46
Rot. Bonds5

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

4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine (PubChem CID 21478879) has the molecular formula C9H10F2N2S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine
PubChem CID21478879
Molecular FormulaC9H10F2N2S2
Molecular Weight248.32 g/mol
Exact Mass248.03
IUPAC Name4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine
SMILESCSc1nccc(SCCC=C(F)F)n1
InChIInChI=1S/C9H10F2N2S2/c1-14-9-12-5-4-8(13-9)15-6-2-3-7(10)11/h3-5H,2,6H2,1H3
InChIKeyRFNXWGLSGWSCGB-UHFFFAOYSA-N
XLogP3.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.46
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 4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine?
The IUPAC name of 4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine (CID 21478879) is 4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine is CSc1nccc(SCCC=C(F)F)n1.
What is the InChIKey of 4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine?
The InChIKey is RFNXWGLSGWSCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2S2/c1-14-9-12-5-4-8(13-9)15-6-2-3-7(10)11/h3-5H,2,6H2,1H3.
What are the key properties of 4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine?
4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine has a molecular weight of 248.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorobut-3-enylsulfanyl)-2-methylsulfanylpyrimidine is sourced from PubChem (CID 21478879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).