3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one

C13H14N2OS2 — CID 22750786

IUPAC3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one
SMILESCC(C)Sc1ccc(Sc2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C13H14N2OS2/c1-9(2)17-10-3-5-11(6-4-10)18-13-8-7-12(16)14-15-13/h3-9H,1-2H3,(H,14,16)
InChIKeyUCJUYBZZRLDIQM-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.42
Rot. Bonds4

About 3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one

3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one (PubChem CID 22750786) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one
PubChem CID22750786
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one
SMILESCC(C)Sc1ccc(Sc2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C13H14N2OS2/c1-9(2)17-10-3-5-11(6-4-10)18-13-8-7-12(16)14-15-13/h3-9H,1-2H3,(H,14,16)
InChIKeyUCJUYBZZRLDIQM-UHFFFAOYSA-N
XLogP3.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one?
The IUPAC name of 3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one (CID 22750786) is 3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one is CC(C)Sc1ccc(Sc2ccc(=O)[nH]n2)cc1.
What is the InChIKey of 3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one?
The InChIKey is UCJUYBZZRLDIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-9(2)17-10-3-5-11(6-4-10)18-13-8-7-12(16)14-15-13/h3-9H,1-2H3,(H,14,16).
What are the key properties of 3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one?
3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one has a molecular weight of 278.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one is sourced from PubChem (CID 22750786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).