6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

C10H12N2O2S — CID 2745802

IUPAC6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCOC(C)(OC)c1ccc(C#N)c(=S)[nH]1
InChIInChI=1S/C10H12N2O2S/c1-10(13-2,14-3)8-5-4-7(6-11)9(15)12-8/h4-5H,1-3H3,(H,12,15)
InChIKeyVYPUNPMKCZCECI-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.08
Rot. Bonds3

About 6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 2745802) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID2745802
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCOC(C)(OC)c1ccc(C#N)c(=S)[nH]1
InChIInChI=1S/C10H12N2O2S/c1-10(13-2,14-3)8-5-4-7(6-11)9(15)12-8/h4-5H,1-3H3,(H,12,15)
InChIKeyVYPUNPMKCZCECI-UHFFFAOYSA-N
XLogP2.08
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 2745802) is 6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is COC(C)(OC)c1ccc(C#N)c(=S)[nH]1.
What is the InChIKey of 6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is VYPUNPMKCZCECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-10(13-2,14-3)8-5-4-7(6-11)9(15)12-8/h4-5H,1-3H3,(H,12,15).
What are the key properties of 6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 224.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dimethoxyethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 2745802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).