2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate

C18H17NO2S — CID 10859897

IUPAC2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate
SMILESC=CCc1cc(Oc2ccccc2)ccc1OCCSC#N
InChIInChI=1S/C18H17NO2S/c1-2-6-15-13-17(21-16-7-4-3-5-8-16)9-10-18(15)20-11-12-22-14-19/h2-5,7-10,13H,1,6,11-12H2
InChIKeyGKPZDDDFBLZPIF-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.80
Rot. Bonds8

About 2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate

2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate (PubChem CID 10859897) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate.

Molecular Properties

Compound Name2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate
PubChem CID10859897
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate
SMILESC=CCc1cc(Oc2ccccc2)ccc1OCCSC#N
InChIInChI=1S/C18H17NO2S/c1-2-6-15-13-17(21-16-7-4-3-5-8-16)9-10-18(15)20-11-12-22-14-19/h2-5,7-10,13H,1,6,11-12H2
InChIKeyGKPZDDDFBLZPIF-UHFFFAOYSA-N
XLogP4.80
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.80
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate?
The IUPAC name of 2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate (CID 10859897) is 2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate.
What is the SMILES notation for 2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate?
The canonical SMILES for 2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate is C=CCc1cc(Oc2ccccc2)ccc1OCCSC#N.
What is the InChIKey of 2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate?
The InChIKey is GKPZDDDFBLZPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-2-6-15-13-17(21-16-7-4-3-5-8-16)9-10-18(15)20-11-12-22-14-19/h2-5,7-10,13H,1,6,11-12H2.
What are the key properties of 2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate?
2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate has a molecular weight of 311.41 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate is sourced from PubChem (CID 10859897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).