3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile

C7H6N2OS — CID 131214023

IUPAC3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile
SMILESCOc1c(C#N)cc[nH]c1=S
InChIInChI=1S/C7H6N2OS/c1-10-6-5(4-8)2-3-9-7(6)11/h2-3H,1H3,(H,9,11)
InChIKeyJACUCFCIEBMKCS-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.62
Rot. Bonds1

About 3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile

3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile (PubChem CID 131214023) has the molecular formula C7H6N2OS and a molecular weight of 166.20 g/mol. Its IUPAC name is 3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile
PubChem CID131214023
Molecular FormulaC7H6N2OS
Molecular Weight166.20 g/mol
Exact Mass166.02
IUPAC Name3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile
SMILESCOc1c(C#N)cc[nH]c1=S
InChIInChI=1S/C7H6N2OS/c1-10-6-5(4-8)2-3-9-7(6)11/h2-3H,1H3,(H,9,11)
InChIKeyJACUCFCIEBMKCS-UHFFFAOYSA-N
XLogP1.62
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-hydroxy-2-methoxy-4-methylbenzonitrile
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2-amino-3-methoxypyridine-4-carbonitrile
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7-methoxy-2-sulfanylidene-1H-quinoline-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile?
The IUPAC name of 3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile (CID 131214023) is 3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile.
What is the SMILES notation for 3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile?
The canonical SMILES for 3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile is COc1c(C#N)cc[nH]c1=S.
What is the InChIKey of 3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile?
The InChIKey is JACUCFCIEBMKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c1-10-6-5(4-8)2-3-9-7(6)11/h2-3H,1H3,(H,9,11).
What are the key properties of 3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile?
3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile has a molecular weight of 166.20 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile is sourced from PubChem (CID 131214023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).