2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate

C15H12BrNO2S — CID 10784026

IUPAC2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate
SMILESN#CSCCOc1ccc(Oc2cccc(Br)c2)cc1
InChIInChI=1S/C15H12BrNO2S/c16-12-2-1-3-15(10-12)19-14-6-4-13(5-7-14)18-8-9-20-11-17/h1-7,10H,8-9H2
InChIKeyAGAKKJUUZPTPRC-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.83
Rot. Bonds6

About 2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate

2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate (PubChem CID 10784026) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate.

Molecular Properties

Compound Name2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate
PubChem CID10784026
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate
SMILESN#CSCCOc1ccc(Oc2cccc(Br)c2)cc1
InChIInChI=1S/C15H12BrNO2S/c16-12-2-1-3-15(10-12)19-14-6-4-13(5-7-14)18-8-9-20-11-17/h1-7,10H,8-9H2
InChIKeyAGAKKJUUZPTPRC-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-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate?
The IUPAC name of 2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate (CID 10784026) is 2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate.
What is the SMILES notation for 2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate?
The canonical SMILES for 2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate is N#CSCCOc1ccc(Oc2cccc(Br)c2)cc1.
What is the InChIKey of 2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate?
The InChIKey is AGAKKJUUZPTPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c16-12-2-1-3-15(10-12)19-14-6-4-13(5-7-14)18-8-9-20-11-17/h1-7,10H,8-9H2.
What are the key properties of 2-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate?
2-[4-(3-bromophenoxy)phenoxy]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-[4-(3-bromophenoxy)phenoxy]ethyl thiocyanate is sourced from PubChem (CID 10784026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).