(2-formylphenyl) thiocyanate

C8H5NOS — CID 3613564

IUPAC(2-formylphenyl) thiocyanate
SMILESN#CSc1ccccc1C=O
InChIInChI=1S/C8H5NOS/c9-6-11-8-4-2-1-3-7(8)5-10/h1-5H
InChIKeyWXIBFNLLGAPNSJ-UHFFFAOYSA-N
MW163.20 g/mol
LogP2.07
Rot. Bonds2

About (2-formylphenyl) thiocyanate

(2-formylphenyl) thiocyanate (PubChem CID 3613564) has the molecular formula C8H5NOS and a molecular weight of 163.20 g/mol. Its IUPAC name is (2-formylphenyl) thiocyanate.

Molecular Properties

Compound Name(2-formylphenyl) thiocyanate
PubChem CID3613564
Molecular FormulaC8H5NOS
Molecular Weight163.20 g/mol
Exact Mass163.01
IUPAC Name(2-formylphenyl) thiocyanate
SMILESN#CSc1ccccc1C=O
InChIInChI=1S/C8H5NOS/c9-6-11-8-4-2-1-3-7(8)5-10/h1-5H
InChIKeyWXIBFNLLGAPNSJ-UHFFFAOYSA-N
XLogP2.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2-formylphenyl) thiocyanate?
The IUPAC name of (2-formylphenyl) thiocyanate (CID 3613564) is (2-formylphenyl) thiocyanate.
What is the SMILES notation for (2-formylphenyl) thiocyanate?
The canonical SMILES for (2-formylphenyl) thiocyanate is N#CSc1ccccc1C=O.
What is the InChIKey of (2-formylphenyl) thiocyanate?
The InChIKey is WXIBFNLLGAPNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NOS/c9-6-11-8-4-2-1-3-7(8)5-10/h1-5H.
What are the key properties of (2-formylphenyl) thiocyanate?
(2-formylphenyl) thiocyanate has a molecular weight of 163.20 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) thiocyanate is sourced from PubChem (CID 3613564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).