2-sulfanylidene-3H-pyridine-5-carboxylic acid

C6H5NO2S — CID 57089808

IUPAC2-sulfanylidene-3H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CCC(=S)N=C1
InChIInChI=1S/C6H5NO2S/c8-6(9)4-1-2-5(10)7-3-4/h1,3H,2H2,(H,8,9)
InChIKeyVLUMKWZQPNLEKN-UHFFFAOYSA-N
MW155.18 g/mol
LogP0.80
Rot. Bonds1

About 2-sulfanylidene-3H-pyridine-5-carboxylic acid

2-sulfanylidene-3H-pyridine-5-carboxylic acid (PubChem CID 57089808) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 2-sulfanylidene-3H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-sulfanylidene-3H-pyridine-5-carboxylic acid
PubChem CID57089808
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name2-sulfanylidene-3H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CCC(=S)N=C1
InChIInChI=1S/C6H5NO2S/c8-6(9)4-1-2-5(10)7-3-4/h1,3H,2H2,(H,8,9)
InChIKeyVLUMKWZQPNLEKN-UHFFFAOYSA-N
XLogP0.80
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 50.80
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 2-sulfanylidene-3H-pyridine-5-carboxylic acid?
The IUPAC name of 2-sulfanylidene-3H-pyridine-5-carboxylic acid (CID 57089808) is 2-sulfanylidene-3H-pyridine-5-carboxylic acid.
What is the SMILES notation for 2-sulfanylidene-3H-pyridine-5-carboxylic acid?
The canonical SMILES for 2-sulfanylidene-3H-pyridine-5-carboxylic acid is O=C(O)C1=CCC(=S)N=C1.
What is the InChIKey of 2-sulfanylidene-3H-pyridine-5-carboxylic acid?
The InChIKey is VLUMKWZQPNLEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c8-6(9)4-1-2-5(10)7-3-4/h1,3H,2H2,(H,8,9).
What are the key properties of 2-sulfanylidene-3H-pyridine-5-carboxylic acid?
2-sulfanylidene-3H-pyridine-5-carboxylic acid has a molecular weight of 155.18 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3H-pyridine-5-carboxylic acid is sourced from PubChem (CID 57089808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).