3-(4-bromophenoxy)propyl thiocyanate

C10H10BrNOS — CID 2232519

IUPAC3-(4-bromophenoxy)propyl thiocyanate
SMILESN#CSCCCOc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNOS/c11-9-2-4-10(5-3-9)13-6-1-7-14-8-12/h2-5H,1,6-7H2
InChIKeyBNSQHZDOKRNTDT-UHFFFAOYSA-N
MW272.17 g/mol
LogP3.43
Rot. Bonds5

About 3-(4-bromophenoxy)propyl thiocyanate

3-(4-bromophenoxy)propyl thiocyanate (PubChem CID 2232519) has the molecular formula C10H10BrNOS and a molecular weight of 272.17 g/mol. Its IUPAC name is 3-(4-bromophenoxy)propyl thiocyanate.

Molecular Properties

Compound Name3-(4-bromophenoxy)propyl thiocyanate
PubChem CID2232519
Molecular FormulaC10H10BrNOS
Molecular Weight272.17 g/mol
Exact Mass270.97
IUPAC Name3-(4-bromophenoxy)propyl thiocyanate
SMILESN#CSCCCOc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNOS/c11-9-2-4-10(5-3-9)13-6-1-7-14-8-12/h2-5H,1,6-7H2
InChIKeyBNSQHZDOKRNTDT-UHFFFAOYSA-N
XLogP3.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 53.43
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 3-(4-bromophenoxy)propyl thiocyanate?
The IUPAC name of 3-(4-bromophenoxy)propyl thiocyanate (CID 2232519) is 3-(4-bromophenoxy)propyl thiocyanate.
What is the SMILES notation for 3-(4-bromophenoxy)propyl thiocyanate?
The canonical SMILES for 3-(4-bromophenoxy)propyl thiocyanate is N#CSCCCOc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenoxy)propyl thiocyanate?
The InChIKey is BNSQHZDOKRNTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS/c11-9-2-4-10(5-3-9)13-6-1-7-14-8-12/h2-5H,1,6-7H2.
What are the key properties of 3-(4-bromophenoxy)propyl thiocyanate?
3-(4-bromophenoxy)propyl thiocyanate has a molecular weight of 272.17 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)propyl thiocyanate is sourced from PubChem (CID 2232519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).