2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate

C14H12N2O2S — CID 73351019

IUPAC2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate
SMILESN#CSCCOc1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C14H12N2O2S/c15-11-19-9-8-17-12-3-5-13(6-4-12)18-14-2-1-7-16-10-14/h1-7,10H,8-9H2
InChIKeyUZCFHPOQCNARAC-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.47
Rot. Bonds6

About 2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate

2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate (PubChem CID 73351019) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate.

Molecular Properties

Compound Name2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate
PubChem CID73351019
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate
SMILESN#CSCCOc1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C14H12N2O2S/c15-11-19-9-8-17-12-3-5-13(6-4-12)18-14-2-1-7-16-10-14/h1-7,10H,8-9H2
InChIKeyUZCFHPOQCNARAC-UHFFFAOYSA-N
XLogP3.47
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate?
The IUPAC name of 2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate (CID 73351019) is 2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate.
What is the SMILES notation for 2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate?
The canonical SMILES for 2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate is N#CSCCOc1ccc(Oc2cccnc2)cc1.
What is the InChIKey of 2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate?
The InChIKey is UZCFHPOQCNARAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c15-11-19-9-8-17-12-3-5-13(6-4-12)18-14-2-1-7-16-10-14/h1-7,10H,8-9H2.
What are the key properties of 2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate?
2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate has a molecular weight of 272.33 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-3-yloxyphenoxy)ethyl thiocyanate is sourced from PubChem (CID 73351019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).