6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile

C12H10N2OS — CID 865249

IUPAC6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile
SMILESCCOc1ccc2[nH]c(=S)c(C#N)cc2c1
InChIInChI=1S/C12H10N2OS/c1-2-15-10-3-4-11-8(6-10)5-9(7-13)12(16)14-11/h3-6H,2H2,1H3,(H,14,16)
InChIKeyHQDPJMSNEPREOL-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.17
Rot. Bonds2

About 6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile

6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile (PubChem CID 865249) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile
PubChem CID865249
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile
SMILESCCOc1ccc2[nH]c(=S)c(C#N)cc2c1
InChIInChI=1S/C12H10N2OS/c1-2-15-10-3-4-11-8(6-10)5-9(7-13)12(16)14-11/h3-6H,2H2,1H3,(H,14,16)
InChIKeyHQDPJMSNEPREOL-UHFFFAOYSA-N
XLogP3.17
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile?
The IUPAC name of 6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile (CID 865249) is 6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile?
The canonical SMILES for 6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile is CCOc1ccc2[nH]c(=S)c(C#N)cc2c1.
What is the InChIKey of 6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile?
The InChIKey is HQDPJMSNEPREOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-2-15-10-3-4-11-8(6-10)5-9(7-13)12(16)14-11/h3-6H,2H2,1H3,(H,14,16).
What are the key properties of 6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile?
6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile has a molecular weight of 230.29 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 865249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).