(E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one

C16H14O3S — CID 162649977

IUPAC(E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccccc1OCC1CO1
InChIInChI=1S/C16H14O3S/c17-15(8-7-13-4-3-9-20-13)14-5-1-2-6-16(14)19-11-12-10-18-12/h1-9,12H,10-11H2/b8-7+
InChIKeyXRCTVQUCYAAGOP-BQYQJAHWSA-N
MW286.35 g/mol
LogP3.42
Rot. Bonds6

About (E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 162649977) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is (E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID162649977
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name(E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccccc1OCC1CO1
InChIInChI=1S/C16H14O3S/c17-15(8-7-13-4-3-9-20-13)14-5-1-2-6-16(14)19-11-12-10-18-12/h1-9,12H,10-11H2/b8-7+
InChIKeyXRCTVQUCYAAGOP-BQYQJAHWSA-N
XLogP3.42
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 162649977) is (E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)c1ccccc1OCC1CO1.
What is the InChIKey of (E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is XRCTVQUCYAAGOP-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14O3S/c17-15(8-7-13-4-3-9-20-13)14-5-1-2-6-16(14)19-11-12-10-18-12/h1-9,12H,10-11H2/b8-7+.
What are the key properties of (E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 286.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(oxiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 162649977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).