4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one

C10H16ClN3OS — CID 133275925

IUPAC4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one
SMILESCC(C)(C)SCCNc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C10H16ClN3OS/c1-10(2,3)16-5-4-12-7-6-13-14-9(15)8(7)11/h6H,4-5H2,1-3H3,(H2,12,14,15)
InChIKeyYEYCJIWJEBBACX-UHFFFAOYSA-N
MW261.78 g/mol
LogP2.37
Rot. Bonds4

About 4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one

4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one (PubChem CID 133275925) has the molecular formula C10H16ClN3OS and a molecular weight of 261.78 g/mol. Its IUPAC name is 4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one
PubChem CID133275925
Molecular FormulaC10H16ClN3OS
Molecular Weight261.78 g/mol
Exact Mass261.07
IUPAC Name4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one
SMILESCC(C)(C)SCCNc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C10H16ClN3OS/c1-10(2,3)16-5-4-12-7-6-13-14-9(15)8(7)11/h6H,4-5H2,1-3H3,(H2,12,14,15)
InChIKeyYEYCJIWJEBBACX-UHFFFAOYSA-N
XLogP2.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 52.37
H-Bond Donors ≤ 52
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-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one (CID 133275925) is 4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one is CC(C)(C)SCCNc1cn[nH]c(=O)c1Cl.
What is the InChIKey of 4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one?
The InChIKey is YEYCJIWJEBBACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3OS/c1-10(2,3)16-5-4-12-7-6-13-14-9(15)8(7)11/h6H,4-5H2,1-3H3,(H2,12,14,15).
What are the key properties of 4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one?
4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one has a molecular weight of 261.78 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfanylethylamino)-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 133275925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).