5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine

C5H2Br2F2N2S — CID 14621862

IUPAC5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine
SMILESFC(F)(Br)Sc1ncc(Br)cn1
InChIInChI=1S/C5H2Br2F2N2S/c6-3-1-10-4(11-2-3)12-5(7,8)9/h1-2H
InChIKeyXMXXTCBISDFYRH-UHFFFAOYSA-N
MW319.96 g/mol
LogP3.28
Rot. Bonds2

About 5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine

5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine (PubChem CID 14621862) has the molecular formula C5H2Br2F2N2S and a molecular weight of 319.96 g/mol. Its IUPAC name is 5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine.

Molecular Properties

Compound Name5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine
PubChem CID14621862
Molecular FormulaC5H2Br2F2N2S
Molecular Weight319.96 g/mol
Exact Mass317.83
IUPAC Name5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine
SMILESFC(F)(Br)Sc1ncc(Br)cn1
InChIInChI=1S/C5H2Br2F2N2S/c6-3-1-10-4(11-2-3)12-5(7,8)9/h1-2H
InChIKeyXMXXTCBISDFYRH-UHFFFAOYSA-N
XLogP3.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.96
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine?
The IUPAC name of 5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine (CID 14621862) is 5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine.
What is the SMILES notation for 5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine?
The canonical SMILES for 5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine is FC(F)(Br)Sc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine?
The InChIKey is XMXXTCBISDFYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Br2F2N2S/c6-3-1-10-4(11-2-3)12-5(7,8)9/h1-2H.
What are the key properties of 5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine?
5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine has a molecular weight of 319.96 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[bromo(difluoro)methyl]sulfanylpyrimidine is sourced from PubChem (CID 14621862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).