2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate

C16H15NO2S — CID 10062484

IUPAC2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate
SMILESCc1ccccc1Oc1ccc(OCCSC#N)cc1
InChIInChI=1S/C16H15NO2S/c1-13-4-2-3-5-16(13)19-15-8-6-14(7-9-15)18-10-11-20-12-17/h2-9H,10-11H2,1H3
InChIKeyHNSOXOOKLDJBRT-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.38
Rot. Bonds6

About 2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate

2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate (PubChem CID 10062484) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate.

Molecular Properties

Compound Name2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate
PubChem CID10062484
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate
SMILESCc1ccccc1Oc1ccc(OCCSC#N)cc1
InChIInChI=1S/C16H15NO2S/c1-13-4-2-3-5-16(13)19-15-8-6-14(7-9-15)18-10-11-20-12-17/h2-9H,10-11H2,1H3
InChIKeyHNSOXOOKLDJBRT-UHFFFAOYSA-N
XLogP4.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.38
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-(2-methylphenoxy)phenoxy]ethyl thiocyanate?
The IUPAC name of 2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate (CID 10062484) is 2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate.
What is the SMILES notation for 2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate?
The canonical SMILES for 2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate is Cc1ccccc1Oc1ccc(OCCSC#N)cc1.
What is the InChIKey of 2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate?
The InChIKey is HNSOXOOKLDJBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-13-4-2-3-5-16(13)19-15-8-6-14(7-9-15)18-10-11-20-12-17/h2-9H,10-11H2,1H3.
What are the key properties of 2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate?
2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate has a molecular weight of 285.37 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenoxy)phenoxy]ethyl thiocyanate is sourced from PubChem (CID 10062484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).