3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one

C8H11ClN2OS — CID 114570888

IUPAC3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one
SMILESCC(CCCl)Sc1ncc[nH]c1=O
InChIInChI=1S/C8H11ClN2OS/c1-6(2-3-9)13-8-7(12)10-4-5-11-8/h4-6H,2-3H2,1H3,(H,10,12)
InChIKeyPPRBZOYITGIHCS-UHFFFAOYSA-N
MW218.71 g/mol
LogP1.88
Rot. Bonds4

About 3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one

3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one (PubChem CID 114570888) has the molecular formula C8H11ClN2OS and a molecular weight of 218.71 g/mol. Its IUPAC name is 3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one
PubChem CID114570888
Molecular FormulaC8H11ClN2OS
Molecular Weight218.71 g/mol
Exact Mass218.03
IUPAC Name3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one
SMILESCC(CCCl)Sc1ncc[nH]c1=O
InChIInChI=1S/C8H11ClN2OS/c1-6(2-3-9)13-8-7(12)10-4-5-11-8/h4-6H,2-3H2,1H3,(H,10,12)
InChIKeyPPRBZOYITGIHCS-UHFFFAOYSA-N
XLogP1.88
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 51.88
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 3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one?
The IUPAC name of 3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one (CID 114570888) is 3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one.
What is the SMILES notation for 3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one?
The canonical SMILES for 3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one is CC(CCCl)Sc1ncc[nH]c1=O.
What is the InChIKey of 3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one?
The InChIKey is PPRBZOYITGIHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS/c1-6(2-3-9)13-8-7(12)10-4-5-11-8/h4-6H,2-3H2,1H3,(H,10,12).
What are the key properties of 3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one?
3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one has a molecular weight of 218.71 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutan-2-ylsulfanyl)-1H-pyrazin-2-one is sourced from PubChem (CID 114570888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).