4-bromo-2-butyl-5-sulfanylpyridazin-3-one

C8H11BrN2OS — CID 19828382

IUPAC4-bromo-2-butyl-5-sulfanylpyridazin-3-one
SMILESCCCCn1ncc(S)c(Br)c1=O
InChIInChI=1S/C8H11BrN2OS/c1-2-3-4-11-8(12)7(9)6(13)5-10-11/h5,13H,2-4H2,1H3
InChIKeyQPPYTMWXDSFQRY-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.09
Rot. Bonds3

About 4-bromo-2-butyl-5-sulfanylpyridazin-3-one

4-bromo-2-butyl-5-sulfanylpyridazin-3-one (PubChem CID 19828382) has the molecular formula C8H11BrN2OS and a molecular weight of 263.16 g/mol. Its IUPAC name is 4-bromo-2-butyl-5-sulfanylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-butyl-5-sulfanylpyridazin-3-one
PubChem CID19828382
Molecular FormulaC8H11BrN2OS
Molecular Weight263.16 g/mol
Exact Mass261.98
IUPAC Name4-bromo-2-butyl-5-sulfanylpyridazin-3-one
SMILESCCCCn1ncc(S)c(Br)c1=O
InChIInChI=1S/C8H11BrN2OS/c1-2-3-4-11-8(12)7(9)6(13)5-10-11/h5,13H,2-4H2,1H3
InChIKeyQPPYTMWXDSFQRY-UHFFFAOYSA-N
XLogP2.09
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butyl-5-sulfanylpyridazin-3-one?
The IUPAC name of 4-bromo-2-butyl-5-sulfanylpyridazin-3-one (CID 19828382) is 4-bromo-2-butyl-5-sulfanylpyridazin-3-one.
What is the SMILES notation for 4-bromo-2-butyl-5-sulfanylpyridazin-3-one?
The canonical SMILES for 4-bromo-2-butyl-5-sulfanylpyridazin-3-one is CCCCn1ncc(S)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-butyl-5-sulfanylpyridazin-3-one?
The InChIKey is QPPYTMWXDSFQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2OS/c1-2-3-4-11-8(12)7(9)6(13)5-10-11/h5,13H,2-4H2,1H3.
What are the key properties of 4-bromo-2-butyl-5-sulfanylpyridazin-3-one?
4-bromo-2-butyl-5-sulfanylpyridazin-3-one has a molecular weight of 263.16 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butyl-5-sulfanylpyridazin-3-one is sourced from PubChem (CID 19828382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).