(1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one

C13H10OS2 — CID 5399105

IUPAC(1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one
SMILESO=C(/C=C/c1cccs1)/C=C/c1cccs1
InChIInChI=1S/C13H10OS2/c14-11(5-7-12-3-1-9-15-12)6-8-13-4-2-10-16-13/h1-10H/b7-5+,8-6+
InChIKeyIWLDEULFZPGROA-KQQUZDAGSA-N
MW246.36 g/mol
LogP4.11
Rot. Bonds4

About (1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one

(1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one (PubChem CID 5399105) has the molecular formula C13H10OS2 and a molecular weight of 246.36 g/mol. Its IUPAC name is (1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one
PubChem CID5399105
Molecular FormulaC13H10OS2
Molecular Weight246.36 g/mol
Exact Mass246.02
IUPAC Name(1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one
SMILESO=C(/C=C/c1cccs1)/C=C/c1cccs1
InChIInChI=1S/C13H10OS2/c14-11(5-7-12-3-1-9-15-12)6-8-13-4-2-10-16-13/h1-10H/b7-5+,8-6+
InChIKeyIWLDEULFZPGROA-KQQUZDAGSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one (CID 5399105) is (1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one is O=C(/C=C/c1cccs1)/C=C/c1cccs1.
What is the InChIKey of (1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one?
The InChIKey is IWLDEULFZPGROA-KQQUZDAGSA-N. The full InChI is InChI=1S/C13H10OS2/c14-11(5-7-12-3-1-9-15-12)6-8-13-4-2-10-16-13/h1-10H/b7-5+,8-6+.
What are the key properties of (1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one?
(1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one has a molecular weight of 246.36 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-dithiophen-2-ylpenta-1,4-dien-3-one is sourced from PubChem (CID 5399105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).