2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine

C18H23NO2S2 — CID 2768948

IUPAC2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine
SMILESCCCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIInChI=1S/C18H23NO2S2/c1-5-6-11-22-18-17(14(3)12-15(4)19-18)23(20,21)16-10-8-7-9-13(16)2/h7-10,12H,5-6,11H2,1-4H3
InChIKeyWGAACEJHYNKCIN-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.73
Rot. Bonds6

About 2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine

2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine (PubChem CID 2768948) has the molecular formula C18H23NO2S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine.

Molecular Properties

Compound Name2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine
PubChem CID2768948
Molecular FormulaC18H23NO2S2
Molecular Weight349.52 g/mol
Exact Mass349.12
IUPAC Name2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine
SMILESCCCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIInChI=1S/C18H23NO2S2/c1-5-6-11-22-18-17(14(3)12-15(4)19-18)23(20,21)16-10-8-7-9-13(16)2/h7-10,12H,5-6,11H2,1-4H3
InChIKeyWGAACEJHYNKCIN-UHFFFAOYSA-N
XLogP4.73
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
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 2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine?
The IUPAC name of 2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine (CID 2768948) is 2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine.
What is the SMILES notation for 2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine?
The canonical SMILES for 2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine is CCCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C.
What is the InChIKey of 2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine?
The InChIKey is WGAACEJHYNKCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S2/c1-5-6-11-22-18-17(14(3)12-15(4)19-18)23(20,21)16-10-8-7-9-13(16)2/h7-10,12H,5-6,11H2,1-4H3.
What are the key properties of 2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine?
2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine has a molecular weight of 349.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine is sourced from PubChem (CID 2768948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).