6-sulfanylidene-1H-pyridine-3-carbonitrile

C6H4N2S — CID 16787282

IUPAC6-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1ccc(=S)[nH]c1
InChIInChI=1S/C6H4N2S/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)
InChIKeyLZYRRRJMTSOOJU-UHFFFAOYSA-N
MW136.18 g/mol
LogP1.62
Rot. Bonds

About 6-sulfanylidene-1H-pyridine-3-carbonitrile

6-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 16787282) has the molecular formula C6H4N2S and a molecular weight of 136.18 g/mol. Its IUPAC name is 6-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID16787282
Molecular FormulaC6H4N2S
Molecular Weight136.18 g/mol
Exact Mass136.01
IUPAC Name6-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1ccc(=S)[nH]c1
InChIInChI=1S/C6H4N2S/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)
InChIKeyLZYRRRJMTSOOJU-UHFFFAOYSA-N
XLogP1.62
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.18
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-sulfanylidene-1H-pyridine-3-carbonitrile (CID 16787282) is 6-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1ccc(=S)[nH]c1.
What is the InChIKey of 6-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is LZYRRRJMTSOOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2S/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9).
What are the key properties of 6-sulfanylidene-1H-pyridine-3-carbonitrile?
6-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 136.18 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 16787282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).