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

C16H14O2S2 — CID 162643273

IUPAC(E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1cccc(OCC2CS2)c1
InChIInChI=1S/C16H14O2S2/c17-16(7-6-14-5-2-8-19-14)12-3-1-4-13(9-12)18-10-15-11-20-15/h1-9,15H,10-11H2/b7-6+
InChIKeyLSSPMLNPUQYWBI-VOTSOKGWSA-N
MW302.42 g/mol
LogP4.14
Rot. Bonds6

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

(E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 162643273) has the molecular formula C16H14O2S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID162643273
Molecular FormulaC16H14O2S2
Molecular Weight302.42 g/mol
Exact Mass302.04
IUPAC Name(E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1cccc(OCC2CS2)c1
InChIInChI=1S/C16H14O2S2/c17-16(7-6-14-5-2-8-19-14)12-3-1-4-13(9-12)18-10-15-11-20-15/h1-9,15H,10-11H2/b7-6+
InChIKeyLSSPMLNPUQYWBI-VOTSOKGWSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.14
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'}

Analyze (E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 162643273) is (E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)c1cccc(OCC2CS2)c1.
What is the InChIKey of (E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is LSSPMLNPUQYWBI-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14O2S2/c17-16(7-6-14-5-2-8-19-14)12-3-1-4-13(9-12)18-10-15-11-20-15/h1-9,15H,10-11H2/b7-6+.
What are the key properties of (E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 302.42 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(thiiran-2-ylmethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 162643273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).