2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate

C18H17NO2S — CID 10859896

IUPAC2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate
SMILESC/C=C/c1cc(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/h2-10,13H,11-12H2,1H3/b6-2+
InChIKeyGLVDERWDPMKHQK-QHHAFSJGSA-N
MW311.41 g/mol
LogP5.11
Rot. Bonds7

About 2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate

2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate (PubChem CID 10859896) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate.

Molecular Properties

Compound Name2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate
PubChem CID10859896
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate
SMILESC/C=C/c1cc(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/h2-10,13H,11-12H2,1H3/b6-2+
InChIKeyGLVDERWDPMKHQK-QHHAFSJGSA-N
XLogP5.11
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.41
LogP ≤ 55.11
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-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate?
The IUPAC name of 2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate (CID 10859896) is 2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate.
What is the SMILES notation for 2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate?
The canonical SMILES for 2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate is C/C=C/c1cc(Oc2ccccc2)ccc1OCCSC#N.
What is the InChIKey of 2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate?
The InChIKey is GLVDERWDPMKHQK-QHHAFSJGSA-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/h2-10,13H,11-12H2,1H3/b6-2+.
What are the key properties of 2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate?
2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate has a molecular weight of 311.41 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate is sourced from PubChem (CID 10859896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).