2-(4-benzylphenoxy)ethyl thiocyanate

C16H15NOS — CID 10468309

IUPAC2-(4-benzylphenoxy)ethyl thiocyanate
SMILESN#CSCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C16H15NOS/c17-13-19-11-10-18-16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-9H,10-12H2
InChIKeyNAGNRVGRGUQKMV-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.87
Rot. Bonds6

About 2-(4-benzylphenoxy)ethyl thiocyanate

2-(4-benzylphenoxy)ethyl thiocyanate (PubChem CID 10468309) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(4-benzylphenoxy)ethyl thiocyanate.

Molecular Properties

Compound Name2-(4-benzylphenoxy)ethyl thiocyanate
PubChem CID10468309
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name2-(4-benzylphenoxy)ethyl thiocyanate
SMILESN#CSCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C16H15NOS/c17-13-19-11-10-18-16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-9H,10-12H2
InChIKeyNAGNRVGRGUQKMV-UHFFFAOYSA-N
XLogP3.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.87
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-(4-benzylphenoxy)ethyl thiocyanate?
The IUPAC name of 2-(4-benzylphenoxy)ethyl thiocyanate (CID 10468309) is 2-(4-benzylphenoxy)ethyl thiocyanate.
What is the SMILES notation for 2-(4-benzylphenoxy)ethyl thiocyanate?
The canonical SMILES for 2-(4-benzylphenoxy)ethyl thiocyanate is N#CSCCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 2-(4-benzylphenoxy)ethyl thiocyanate?
The InChIKey is NAGNRVGRGUQKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c17-13-19-11-10-18-16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-9H,10-12H2.
What are the key properties of 2-(4-benzylphenoxy)ethyl thiocyanate?
2-(4-benzylphenoxy)ethyl thiocyanate has a molecular weight of 269.37 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylphenoxy)ethyl thiocyanate is sourced from PubChem (CID 10468309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).