8-ethylsulfanylsulfonylquinoline

C11H11NO2S2 — CID 913181

IUPAC8-ethylsulfanylsulfonylquinoline
SMILESCCSS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C11H11NO2S2/c1-2-15-16(13,14)10-7-3-5-9-6-4-8-12-11(9)10/h3-8H,2H2,1H3
InChIKeyZYWHWUSZBOXLPP-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.68
Rot. Bonds3

About 8-ethylsulfanylsulfonylquinoline

8-ethylsulfanylsulfonylquinoline (PubChem CID 913181) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 8-ethylsulfanylsulfonylquinoline.

Molecular Properties

Compound Name8-ethylsulfanylsulfonylquinoline
PubChem CID913181
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name8-ethylsulfanylsulfonylquinoline
SMILESCCSS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C11H11NO2S2/c1-2-15-16(13,14)10-7-3-5-9-6-4-8-12-11(9)10/h3-8H,2H2,1H3
InChIKeyZYWHWUSZBOXLPP-UHFFFAOYSA-N
XLogP2.68
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfanylsulfonylquinoline?
The IUPAC name of 8-ethylsulfanylsulfonylquinoline (CID 913181) is 8-ethylsulfanylsulfonylquinoline.
What is the SMILES notation for 8-ethylsulfanylsulfonylquinoline?
The canonical SMILES for 8-ethylsulfanylsulfonylquinoline is CCSS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of 8-ethylsulfanylsulfonylquinoline?
The InChIKey is ZYWHWUSZBOXLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-2-15-16(13,14)10-7-3-5-9-6-4-8-12-11(9)10/h3-8H,2H2,1H3.
What are the key properties of 8-ethylsulfanylsulfonylquinoline?
8-ethylsulfanylsulfonylquinoline has a molecular weight of 253.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfanylsulfonylquinoline is sourced from PubChem (CID 913181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).