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

C21H21NO2S2 — CID 4081841

IUPAC2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine
SMILESCc1cc(C)c(S(=O)(=O)c2ccccc2C)c(SCc2ccccc2)n1
InChIInChI=1S/C21H21NO2S2/c1-15-9-7-8-12-19(15)26(23,24)20-16(2)13-17(3)22-21(20)25-14-18-10-5-4-6-11-18/h4-13H,14H2,1-3H3
InChIKeyVDUOIOHYYRYHIZ-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.13
Rot. Bonds5

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

2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine (PubChem CID 4081841) has the molecular formula C21H21NO2S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine
PubChem CID4081841
Molecular FormulaC21H21NO2S2
Molecular Weight383.54 g/mol
Exact Mass383.10
IUPAC Name2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine
SMILESCc1cc(C)c(S(=O)(=O)c2ccccc2C)c(SCc2ccccc2)n1
InChIInChI=1S/C21H21NO2S2/c1-15-9-7-8-12-19(15)26(23,24)20-16(2)13-17(3)22-21(20)25-14-18-10-5-4-6-11-18/h4-13H,14H2,1-3H3
InChIKeyVDUOIOHYYRYHIZ-UHFFFAOYSA-N
XLogP5.13
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine?
The IUPAC name of 2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine (CID 4081841) is 2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine.
What is the SMILES notation for 2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine?
The canonical SMILES for 2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine is Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine?
The InChIKey is VDUOIOHYYRYHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S2/c1-15-9-7-8-12-19(15)26(23,24)20-16(2)13-17(3)22-21(20)25-14-18-10-5-4-6-11-18/h4-13H,14H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine?
2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine has a molecular weight of 383.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4,6-dimethyl-3-(2-methylphenyl)sulfonylpyridine is sourced from PubChem (CID 4081841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).