7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile

C13H12N2O2S — CID 22936314

IUPAC7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile
SMILESCOCCOc1cc2[nH]ccc(=S)c2cc1C#N
InChIInChI=1S/C13H12N2O2S/c1-16-4-5-17-12-7-11-10(6-9(12)8-14)13(18)2-3-15-11/h2-3,6-7H,4-5H2,1H3,(H,15,18)
InChIKeyNZVDZNQZHMYJCF-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.79
Rot. Bonds4

About 7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile

7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile (PubChem CID 22936314) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile
PubChem CID22936314
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile
SMILESCOCCOc1cc2[nH]ccc(=S)c2cc1C#N
InChIInChI=1S/C13H12N2O2S/c1-16-4-5-17-12-7-11-10(6-9(12)8-14)13(18)2-3-15-11/h2-3,6-7H,4-5H2,1H3,(H,15,18)
InChIKeyNZVDZNQZHMYJCF-UHFFFAOYSA-N
XLogP2.79
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile?
The IUPAC name of 7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile (CID 22936314) is 7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile.
What is the SMILES notation for 7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile?
The canonical SMILES for 7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile is COCCOc1cc2[nH]ccc(=S)c2cc1C#N.
What is the InChIKey of 7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile?
The InChIKey is NZVDZNQZHMYJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-16-4-5-17-12-7-11-10(6-9(12)8-14)13(18)2-3-15-11/h2-3,6-7H,4-5H2,1H3,(H,15,18).
What are the key properties of 7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile?
7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile has a molecular weight of 260.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethoxy)-4-sulfanylidene-1H-quinoline-6-carbonitrile is sourced from PubChem (CID 22936314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).