4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine

C17H21NO2S2 — CID 2768947

IUPAC4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine
SMILESCCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIInChI=1S/C17H21NO2S2/c1-5-10-21-17-16(13(3)11-14(4)18-17)22(19,20)15-9-7-6-8-12(15)2/h6-9,11H,5,10H2,1-4H3
InChIKeyPVOVIWVQLRMNBU-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.34
Rot. Bonds5

About 4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine

4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine (PubChem CID 2768947) has the molecular formula C17H21NO2S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine.

Molecular Properties

Compound Name4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine
PubChem CID2768947
Molecular FormulaC17H21NO2S2
Molecular Weight335.49 g/mol
Exact Mass335.10
IUPAC Name4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine
SMILESCCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIInChI=1S/C17H21NO2S2/c1-5-10-21-17-16(13(3)11-14(4)18-17)22(19,20)15-9-7-6-8-12(15)2/h6-9,11H,5,10H2,1-4H3
InChIKeyPVOVIWVQLRMNBU-UHFFFAOYSA-N
XLogP4.34
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine?
The IUPAC name of 4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine (CID 2768947) is 4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine.
What is the SMILES notation for 4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine?
The canonical SMILES for 4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine is CCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C.
What is the InChIKey of 4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine?
The InChIKey is PVOVIWVQLRMNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S2/c1-5-10-21-17-16(13(3)11-14(4)18-17)22(19,20)15-9-7-6-8-12(15)2/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine?
4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine has a molecular weight of 335.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-propylsulfanylpyridine is sourced from PubChem (CID 2768947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).