1-quinolin-3-ylethene-1,2-dithiol

C11H9NS2 — CID 72543184

IUPAC1-quinolin-3-ylethene-1,2-dithiol
SMILESSC=C(S)c1cnc2ccccc2c1
InChIInChI=1S/C11H9NS2/c13-7-11(14)9-5-8-3-1-2-4-10(8)12-6-9/h1-7,13-14H
InChIKeyQBYXJUTWOAPKDE-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.39
Rot. Bonds1

About 1-quinolin-3-ylethene-1,2-dithiol

1-quinolin-3-ylethene-1,2-dithiol (PubChem CID 72543184) has the molecular formula C11H9NS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-quinolin-3-ylethene-1,2-dithiol.

Molecular Properties

Compound Name1-quinolin-3-ylethene-1,2-dithiol
PubChem CID72543184
Molecular FormulaC11H9NS2
Molecular Weight219.33 g/mol
Exact Mass219.02
IUPAC Name1-quinolin-3-ylethene-1,2-dithiol
SMILESSC=C(S)c1cnc2ccccc2c1
InChIInChI=1S/C11H9NS2/c13-7-11(14)9-5-8-3-1-2-4-10(8)12-6-9/h1-7,13-14H
InChIKeyQBYXJUTWOAPKDE-UHFFFAOYSA-N
XLogP3.39
TPSA12.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-quinolin-3-ylethene-1,2-dithiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-3-ylethene-1,2-dithiol?
The IUPAC name of 1-quinolin-3-ylethene-1,2-dithiol (CID 72543184) is 1-quinolin-3-ylethene-1,2-dithiol.
What is the SMILES notation for 1-quinolin-3-ylethene-1,2-dithiol?
The canonical SMILES for 1-quinolin-3-ylethene-1,2-dithiol is SC=C(S)c1cnc2ccccc2c1.
What is the InChIKey of 1-quinolin-3-ylethene-1,2-dithiol?
The InChIKey is QBYXJUTWOAPKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS2/c13-7-11(14)9-5-8-3-1-2-4-10(8)12-6-9/h1-7,13-14H.
What are the key properties of 1-quinolin-3-ylethene-1,2-dithiol?
1-quinolin-3-ylethene-1,2-dithiol has a molecular weight of 219.33 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-3-ylethene-1,2-dithiol is sourced from PubChem (CID 72543184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).