(3-formyl-2-pyridinyl) thiocyanate

C7H4N2OS — CID 22633088

IUPAC(3-formyl-2-pyridinyl) thiocyanate
SMILESN#CSc1ncccc1C=O
InChIInChI=1S/C7H4N2OS/c8-5-11-7-6(4-10)2-1-3-9-7/h1-4H
InChIKeyYQXSJIMCTUTXKE-UHFFFAOYSA-N
MW164.19 g/mol
LogP1.47
Rot. Bonds2

About (3-formyl-2-pyridinyl) thiocyanate

(3-formyl-2-pyridinyl) thiocyanate (PubChem CID 22633088) has the molecular formula C7H4N2OS and a molecular weight of 164.19 g/mol. Its IUPAC name is (3-formyl-2-pyridinyl) thiocyanate.

Molecular Properties

Compound Name(3-formyl-2-pyridinyl) thiocyanate
PubChem CID22633088
Molecular FormulaC7H4N2OS
Molecular Weight164.19 g/mol
Exact Mass164.00
IUPAC Name(3-formyl-2-pyridinyl) thiocyanate
SMILESN#CSc1ncccc1C=O
InChIInChI=1S/C7H4N2OS/c8-5-11-7-6(4-10)2-1-3-9-7/h1-4H
InChIKeyYQXSJIMCTUTXKE-UHFFFAOYSA-N
XLogP1.47
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-formyl-2-pyridinyl) thiocyanate?
The IUPAC name of (3-formyl-2-pyridinyl) thiocyanate (CID 22633088) is (3-formyl-2-pyridinyl) thiocyanate.
What is the SMILES notation for (3-formyl-2-pyridinyl) thiocyanate?
The canonical SMILES for (3-formyl-2-pyridinyl) thiocyanate is N#CSc1ncccc1C=O.
What is the InChIKey of (3-formyl-2-pyridinyl) thiocyanate?
The InChIKey is YQXSJIMCTUTXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2OS/c8-5-11-7-6(4-10)2-1-3-9-7/h1-4H.
What are the key properties of (3-formyl-2-pyridinyl) thiocyanate?
(3-formyl-2-pyridinyl) thiocyanate has a molecular weight of 164.19 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-2-pyridinyl) thiocyanate is sourced from PubChem (CID 22633088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).