6-thiocyanatopyridine-2-carboxylic acid

C7H4N2O2S — CID 4590638

IUPAC6-thiocyanatopyridine-2-carboxylic acid
SMILESN#CSc1cccc(C(=O)O)n1
InChIInChI=1S/C7H4N2O2S/c8-4-12-6-3-1-2-5(9-6)7(10)11/h1-3H,(H,10,11)
InChIKeyKUOHNCWUNYSUNQ-UHFFFAOYSA-N
MW180.19 g/mol
LogP1.35
Rot. Bonds2

About 6-thiocyanatopyridine-2-carboxylic acid

6-thiocyanatopyridine-2-carboxylic acid (PubChem CID 4590638) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is 6-thiocyanatopyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-thiocyanatopyridine-2-carboxylic acid
PubChem CID4590638
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Name6-thiocyanatopyridine-2-carboxylic acid
SMILESN#CSc1cccc(C(=O)O)n1
InChIInChI=1S/C7H4N2O2S/c8-4-12-6-3-1-2-5(9-6)7(10)11/h1-3H,(H,10,11)
InChIKeyKUOHNCWUNYSUNQ-UHFFFAOYSA-N
XLogP1.35
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-thiocyanatopyridine-2-carboxylic acid?
The IUPAC name of 6-thiocyanatopyridine-2-carboxylic acid (CID 4590638) is 6-thiocyanatopyridine-2-carboxylic acid.
What is the SMILES notation for 6-thiocyanatopyridine-2-carboxylic acid?
The canonical SMILES for 6-thiocyanatopyridine-2-carboxylic acid is N#CSc1cccc(C(=O)O)n1.
What is the InChIKey of 6-thiocyanatopyridine-2-carboxylic acid?
The InChIKey is KUOHNCWUNYSUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S/c8-4-12-6-3-1-2-5(9-6)7(10)11/h1-3H,(H,10,11).
What are the key properties of 6-thiocyanatopyridine-2-carboxylic acid?
6-thiocyanatopyridine-2-carboxylic acid has a molecular weight of 180.19 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiocyanatopyridine-2-carboxylic acid is sourced from PubChem (CID 4590638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).