5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one

C6H6BrClN2OS — CID 114599167

IUPAC5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCCl)c1Br
InChIInChI=1S/C6H6BrClN2OS/c7-4-5(11)9-3-10-6(4)12-2-1-8/h3H,1-2H2,(H,9,10,11)
InChIKeyGLKUTCQNHKLNRS-UHFFFAOYSA-N
MW269.55 g/mol
LogP1.86
Rot. Bonds3

About 5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one

5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114599167) has the molecular formula C6H6BrClN2OS and a molecular weight of 269.55 g/mol. Its IUPAC name is 5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114599167
Molecular FormulaC6H6BrClN2OS
Molecular Weight269.55 g/mol
Exact Mass267.91
IUPAC Name5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCCl)c1Br
InChIInChI=1S/C6H6BrClN2OS/c7-4-5(11)9-3-10-6(4)12-2-1-8/h3H,1-2H2,(H,9,10,11)
InChIKeyGLKUTCQNHKLNRS-UHFFFAOYSA-N
XLogP1.86
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.55
LogP ≤ 51.86
H-Bond Donors ≤ 51
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-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one (CID 114599167) is 5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(SCCCl)c1Br.
What is the InChIKey of 5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is GLKUTCQNHKLNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClN2OS/c7-4-5(11)9-3-10-6(4)12-2-1-8/h3H,1-2H2,(H,9,10,11).
What are the key properties of 5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one?
5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 269.55 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114599167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).