2-(4-phenylmethoxyphenoxy)ethyl thiocyanate

C16H15NO2S — CID 10379199

IUPAC2-(4-phenylmethoxyphenoxy)ethyl thiocyanate
SMILESN#CSCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H15NO2S/c17-13-20-11-10-18-15-6-8-16(9-7-15)19-12-14-4-2-1-3-5-14/h1-9H,10-12H2
InChIKeyYVCYAMALVNJBNE-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.86
Rot. Bonds7

About 2-(4-phenylmethoxyphenoxy)ethyl thiocyanate

2-(4-phenylmethoxyphenoxy)ethyl thiocyanate (PubChem CID 10379199) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(4-phenylmethoxyphenoxy)ethyl thiocyanate.

Molecular Properties

Compound Name2-(4-phenylmethoxyphenoxy)ethyl thiocyanate
PubChem CID10379199
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-(4-phenylmethoxyphenoxy)ethyl thiocyanate
SMILESN#CSCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H15NO2S/c17-13-20-11-10-18-15-6-8-16(9-7-15)19-12-14-4-2-1-3-5-14/h1-9H,10-12H2
InChIKeyYVCYAMALVNJBNE-UHFFFAOYSA-N
XLogP3.86
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylmethoxyphenoxy)ethyl thiocyanate?
The IUPAC name of 2-(4-phenylmethoxyphenoxy)ethyl thiocyanate (CID 10379199) is 2-(4-phenylmethoxyphenoxy)ethyl thiocyanate.
What is the SMILES notation for 2-(4-phenylmethoxyphenoxy)ethyl thiocyanate?
The canonical SMILES for 2-(4-phenylmethoxyphenoxy)ethyl thiocyanate is N#CSCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(4-phenylmethoxyphenoxy)ethyl thiocyanate?
The InChIKey is YVCYAMALVNJBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c17-13-20-11-10-18-15-6-8-16(9-7-15)19-12-14-4-2-1-3-5-14/h1-9H,10-12H2.
What are the key properties of 2-(4-phenylmethoxyphenoxy)ethyl thiocyanate?
2-(4-phenylmethoxyphenoxy)ethyl thiocyanate has a molecular weight of 285.37 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxyphenoxy)ethyl thiocyanate is sourced from PubChem (CID 10379199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).