6-sulfanylidene-1H-pyridine-3-carbaldehyde

C6H5NOS — CID 102546858

IUPAC6-sulfanylidene-1H-pyridine-3-carbaldehyde
SMILESO=Cc1ccc(=S)[nH]c1
InChIInChI=1S/C6H5NOS/c8-4-5-1-2-6(9)7-3-5/h1-4H,(H,7,9)
InChIKeyVQJKEBHZBXUQBT-UHFFFAOYSA-N
MW139.18 g/mol
LogP1.56
Rot. Bonds1

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

6-sulfanylidene-1H-pyridine-3-carbaldehyde (PubChem CID 102546858) has the molecular formula C6H5NOS and a molecular weight of 139.18 g/mol. Its IUPAC name is 6-sulfanylidene-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-sulfanylidene-1H-pyridine-3-carbaldehyde
PubChem CID102546858
Molecular FormulaC6H5NOS
Molecular Weight139.18 g/mol
Exact Mass139.01
IUPAC Name6-sulfanylidene-1H-pyridine-3-carbaldehyde
SMILESO=Cc1ccc(=S)[nH]c1
InChIInChI=1S/C6H5NOS/c8-4-5-1-2-6(9)7-3-5/h1-4H,(H,7,9)
InChIKeyVQJKEBHZBXUQBT-UHFFFAOYSA-N
XLogP1.56
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-carbaldehyde?
The IUPAC name of 6-sulfanylidene-1H-pyridine-3-carbaldehyde (CID 102546858) is 6-sulfanylidene-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 6-sulfanylidene-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 6-sulfanylidene-1H-pyridine-3-carbaldehyde is O=Cc1ccc(=S)[nH]c1.
What is the InChIKey of 6-sulfanylidene-1H-pyridine-3-carbaldehyde?
The InChIKey is VQJKEBHZBXUQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS/c8-4-5-1-2-6(9)7-3-5/h1-4H,(H,7,9).
What are the key properties of 6-sulfanylidene-1H-pyridine-3-carbaldehyde?
6-sulfanylidene-1H-pyridine-3-carbaldehyde has a molecular weight of 139.18 g/mol, XLogP of 1.56, 1 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-carbaldehyde is sourced from PubChem (CID 102546858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).