(E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one

C13H10O3S — CID 10243642

IUPAC(E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)c1cc(O)ccc1O
InChIInChI=1S/C13H10O3S/c14-10-2-4-13(16)11(7-10)12(15)3-1-9-5-6-17-8-9/h1-8,14,16H/b3-1+
InChIKeyJUDZVSSXYNJHBX-HNQUOIGGSA-N
MW246.29 g/mol
LogP3.06
Rot. Bonds3

About (E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one

(E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 10243642) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is (E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID10243642
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name(E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)c1cc(O)ccc1O
InChIInChI=1S/C13H10O3S/c14-10-2-4-13(16)11(7-10)12(15)3-1-9-5-6-17-8-9/h1-8,14,16H/b3-1+
InChIKeyJUDZVSSXYNJHBX-HNQUOIGGSA-N
XLogP3.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one (CID 10243642) is (E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one is O=C(/C=C/c1ccsc1)c1cc(O)ccc1O.
What is the InChIKey of (E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is JUDZVSSXYNJHBX-HNQUOIGGSA-N. The full InChI is InChI=1S/C13H10O3S/c14-10-2-4-13(16)11(7-10)12(15)3-1-9-5-6-17-8-9/h1-8,14,16H/b3-1+.
What are the key properties of (E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 246.29 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dihydroxyphenyl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 10243642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).