2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine

C9H11Cl2NO2S2 — CID 106994829

IUPAC2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine
SMILESCS(=O)(=O)CCSCc1ccc(Cl)nc1Cl
InChIInChI=1S/C9H11Cl2NO2S2/c1-16(13,14)5-4-15-6-7-2-3-8(10)12-9(7)11/h2-3H,4-6H2,1H3
InChIKeyUSGCWQQXTKUPIJ-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.67
Rot. Bonds5

About 2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine

2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine (PubChem CID 106994829) has the molecular formula C9H11Cl2NO2S2 and a molecular weight of 300.23 g/mol. Its IUPAC name is 2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine.

Molecular Properties

Compound Name2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine
PubChem CID106994829
Molecular FormulaC9H11Cl2NO2S2
Molecular Weight300.23 g/mol
Exact Mass298.96
IUPAC Name2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine
SMILESCS(=O)(=O)CCSCc1ccc(Cl)nc1Cl
InChIInChI=1S/C9H11Cl2NO2S2/c1-16(13,14)5-4-15-6-7-2-3-8(10)12-9(7)11/h2-3H,4-6H2,1H3
InChIKeyUSGCWQQXTKUPIJ-UHFFFAOYSA-N
XLogP2.67
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine?
The IUPAC name of 2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine (CID 106994829) is 2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine.
What is the SMILES notation for 2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine?
The canonical SMILES for 2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine is CS(=O)(=O)CCSCc1ccc(Cl)nc1Cl.
What is the InChIKey of 2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine?
The InChIKey is USGCWQQXTKUPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO2S2/c1-16(13,14)5-4-15-6-7-2-3-8(10)12-9(7)11/h2-3H,4-6H2,1H3.
What are the key properties of 2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine?
2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine has a molecular weight of 300.23 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(2-methylsulfonylethylsulfanylmethyl)pyridine is sourced from PubChem (CID 106994829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).