2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline

C16H20N2O2S2 — CID 71973562

IUPAC2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline
SMILESCSCC1CCN(S(=O)(=O)c2cccc3ccc(C)nc23)C1
InChIInChI=1S/C16H20N2O2S2/c1-12-6-7-14-4-3-5-15(16(14)17-12)22(19,20)18-9-8-13(10-18)11-21-2/h3-7,13H,8-11H2,1-2H3
InChIKeyQTIICCUTHOGMOF-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.92
Rot. Bonds4

About 2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline

2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline (PubChem CID 71973562) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline
PubChem CID71973562
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline
SMILESCSCC1CCN(S(=O)(=O)c2cccc3ccc(C)nc23)C1
InChIInChI=1S/C16H20N2O2S2/c1-12-6-7-14-4-3-5-15(16(14)17-12)22(19,20)18-9-8-13(10-18)11-21-2/h3-7,13H,8-11H2,1-2H3
InChIKeyQTIICCUTHOGMOF-UHFFFAOYSA-N
XLogP2.92
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline?
The IUPAC name of 2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline (CID 71973562) is 2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline.
What is the SMILES notation for 2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline?
The canonical SMILES for 2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline is CSCC1CCN(S(=O)(=O)c2cccc3ccc(C)nc23)C1.
What is the InChIKey of 2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline?
The InChIKey is QTIICCUTHOGMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-12-6-7-14-4-3-5-15(16(14)17-12)22(19,20)18-9-8-13(10-18)11-21-2/h3-7,13H,8-11H2,1-2H3.
What are the key properties of 2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline?
2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline has a molecular weight of 336.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylquinoline is sourced from PubChem (CID 71973562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).