4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one

C12H12N2OS2 — CID 757009

IUPAC4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one
SMILESCCSc1c(S)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C12H12N2OS2/c1-2-17-11-10(16)8-13-14(12(11)15)9-6-4-3-5-7-9/h3-8,16H,2H2,1H3
InChIKeyYZPQICXIDREQHD-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.63
Rot. Bonds3

About 4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one

4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one (PubChem CID 757009) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one.

Molecular Properties

Compound Name4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one
PubChem CID757009
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one
SMILESCCSc1c(S)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C12H12N2OS2/c1-2-17-11-10(16)8-13-14(12(11)15)9-6-4-3-5-7-9/h3-8,16H,2H2,1H3
InChIKeyYZPQICXIDREQHD-UHFFFAOYSA-N
XLogP2.63
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one?
The IUPAC name of 4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one (CID 757009) is 4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one.
What is the SMILES notation for 4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one?
The canonical SMILES for 4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one is CCSc1c(S)cnn(-c2ccccc2)c1=O.
What is the InChIKey of 4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one?
The InChIKey is YZPQICXIDREQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-2-17-11-10(16)8-13-14(12(11)15)9-6-4-3-5-7-9/h3-8,16H,2H2,1H3.
What are the key properties of 4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one?
4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one has a molecular weight of 264.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-phenyl-5-sulfanylpyridazin-3-one is sourced from PubChem (CID 757009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).