2-(3-bromophenoxy)ethyl thiocyanate

C9H8BrNOS — CID 10491403

IUPAC2-(3-bromophenoxy)ethyl thiocyanate
SMILESN#CSCCOc1cccc(Br)c1
InChIInChI=1S/C9H8BrNOS/c10-8-2-1-3-9(6-8)12-4-5-13-7-11/h1-3,6H,4-5H2
InChIKeySGZYRGVLHCDTKP-UHFFFAOYSA-N
MW258.14 g/mol
LogP3.04
Rot. Bonds4

About 2-(3-bromophenoxy)ethyl thiocyanate

2-(3-bromophenoxy)ethyl thiocyanate (PubChem CID 10491403) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl thiocyanate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl thiocyanate
PubChem CID10491403
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name2-(3-bromophenoxy)ethyl thiocyanate
SMILESN#CSCCOc1cccc(Br)c1
InChIInChI=1S/C9H8BrNOS/c10-8-2-1-3-9(6-8)12-4-5-13-7-11/h1-3,6H,4-5H2
InChIKeySGZYRGVLHCDTKP-UHFFFAOYSA-N
XLogP3.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-bromophenoxy)ethyl thiocyanate?
The IUPAC name of 2-(3-bromophenoxy)ethyl thiocyanate (CID 10491403) is 2-(3-bromophenoxy)ethyl thiocyanate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl thiocyanate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl thiocyanate is N#CSCCOc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl thiocyanate?
The InChIKey is SGZYRGVLHCDTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c10-8-2-1-3-9(6-8)12-4-5-13-7-11/h1-3,6H,4-5H2.
What are the key properties of 2-(3-bromophenoxy)ethyl thiocyanate?
2-(3-bromophenoxy)ethyl thiocyanate has a molecular weight of 258.14 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl thiocyanate is sourced from PubChem (CID 10491403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).