3-(4-phenoxyphenoxy)propyl thiocyanate

C16H15NO2S — CID 10850707

IUPAC3-(4-phenoxyphenoxy)propyl thiocyanate
SMILESN#CSCCCOc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H15NO2S/c17-13-20-12-4-11-18-14-7-9-16(10-8-14)19-15-5-2-1-3-6-15/h1-3,5-10H,4,11-12H2
InChIKeySJEWXDVXCJGANO-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.46
Rot. Bonds7

About 3-(4-phenoxyphenoxy)propyl thiocyanate

3-(4-phenoxyphenoxy)propyl thiocyanate (PubChem CID 10850707) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(4-phenoxyphenoxy)propyl thiocyanate.

Molecular Properties

Compound Name3-(4-phenoxyphenoxy)propyl thiocyanate
PubChem CID10850707
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name3-(4-phenoxyphenoxy)propyl thiocyanate
SMILESN#CSCCCOc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H15NO2S/c17-13-20-12-4-11-18-14-7-9-16(10-8-14)19-15-5-2-1-3-6-15/h1-3,5-10H,4,11-12H2
InChIKeySJEWXDVXCJGANO-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
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 3-(4-phenoxyphenoxy)propyl thiocyanate?
The IUPAC name of 3-(4-phenoxyphenoxy)propyl thiocyanate (CID 10850707) is 3-(4-phenoxyphenoxy)propyl thiocyanate.
What is the SMILES notation for 3-(4-phenoxyphenoxy)propyl thiocyanate?
The canonical SMILES for 3-(4-phenoxyphenoxy)propyl thiocyanate is N#CSCCCOc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenoxyphenoxy)propyl thiocyanate?
The InChIKey is SJEWXDVXCJGANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c17-13-20-12-4-11-18-14-7-9-16(10-8-14)19-15-5-2-1-3-6-15/h1-3,5-10H,4,11-12H2.
What are the key properties of 3-(4-phenoxyphenoxy)propyl thiocyanate?
3-(4-phenoxyphenoxy)propyl thiocyanate has a molecular weight of 285.37 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenoxy)propyl thiocyanate is sourced from PubChem (CID 10850707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).