3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine

C8H11ClN2O2S2 — CID 104514385

IUPAC3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine
SMILESCS(=O)(=O)CCSCc1ccc(Cl)nn1
InChIInChI=1S/C8H11ClN2O2S2/c1-15(12,13)5-4-14-6-7-2-3-8(9)11-10-7/h2-3H,4-6H2,1H3
InChIKeyKWJAETJAYRGAEP-UHFFFAOYSA-N
MW266.77 g/mol
LogP1.41
Rot. Bonds5

About 3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine

3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine (PubChem CID 104514385) has the molecular formula C8H11ClN2O2S2 and a molecular weight of 266.77 g/mol. Its IUPAC name is 3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine.

Molecular Properties

Compound Name3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine
PubChem CID104514385
Molecular FormulaC8H11ClN2O2S2
Molecular Weight266.77 g/mol
Exact Mass266.00
IUPAC Name3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine
SMILESCS(=O)(=O)CCSCc1ccc(Cl)nn1
InChIInChI=1S/C8H11ClN2O2S2/c1-15(12,13)5-4-14-6-7-2-3-8(9)11-10-7/h2-3H,4-6H2,1H3
InChIKeyKWJAETJAYRGAEP-UHFFFAOYSA-N
XLogP1.41
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine?
The IUPAC name of 3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine (CID 104514385) is 3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine.
What is the SMILES notation for 3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine?
The canonical SMILES for 3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine is CS(=O)(=O)CCSCc1ccc(Cl)nn1.
What is the InChIKey of 3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine?
The InChIKey is KWJAETJAYRGAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S2/c1-15(12,13)5-4-14-6-7-2-3-8(9)11-10-7/h2-3H,4-6H2,1H3.
What are the key properties of 3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine?
3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine has a molecular weight of 266.77 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(2-methylsulfonylethylsulfanylmethyl)pyridazine is sourced from PubChem (CID 104514385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).