2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate

C15H12BrNO2S — CID 10043448

IUPAC2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate
SMILESN#CSCCOc1ccc(Oc2ccccc2)cc1Br
InChIInChI=1S/C15H12BrNO2S/c16-14-10-13(19-12-4-2-1-3-5-12)6-7-15(14)18-8-9-20-11-17/h1-7,10H,8-9H2
InChIKeyQPSGEHZTIJHFMK-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.83
Rot. Bonds6

About 2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate

2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate (PubChem CID 10043448) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate.

Molecular Properties

Compound Name2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate
PubChem CID10043448
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate
SMILESN#CSCCOc1ccc(Oc2ccccc2)cc1Br
InChIInChI=1S/C15H12BrNO2S/c16-14-10-13(19-12-4-2-1-3-5-12)6-7-15(14)18-8-9-20-11-17/h1-7,10H,8-9H2
InChIKeyQPSGEHZTIJHFMK-UHFFFAOYSA-N
XLogP4.83
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.83
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-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate?
The IUPAC name of 2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate (CID 10043448) is 2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate.
What is the SMILES notation for 2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate?
The canonical SMILES for 2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate is N#CSCCOc1ccc(Oc2ccccc2)cc1Br.
What is the InChIKey of 2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate?
The InChIKey is QPSGEHZTIJHFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c16-14-10-13(19-12-4-2-1-3-5-12)6-7-15(14)18-8-9-20-11-17/h1-7,10H,8-9H2.
What are the key properties of 2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate?
2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate has a molecular weight of 350.24 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-phenoxyphenoxy)ethyl thiocyanate is sourced from PubChem (CID 10043448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).