(E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione

C12H8O2S2 — CID 6283466

IUPAC(E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)c1cccs1)c1cccs1
InChIInChI=1S/C12H8O2S2/c13-9(11-3-1-7-15-11)5-6-10(14)12-4-2-8-16-12/h1-8H/b6-5+
InChIKeyURUZPYOPRCOJJA-AATRIKPKSA-N
MW248.33 g/mol
LogP3.43
Rot. Bonds4

About (E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione

(E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione (PubChem CID 6283466) has the molecular formula C12H8O2S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione
PubChem CID6283466
Molecular FormulaC12H8O2S2
Molecular Weight248.33 g/mol
Exact Mass248.00
IUPAC Name(E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)c1cccs1)c1cccs1
InChIInChI=1S/C12H8O2S2/c13-9(11-3-1-7-15-11)5-6-10(14)12-4-2-8-16-12/h1-8H/b6-5+
InChIKeyURUZPYOPRCOJJA-AATRIKPKSA-N
XLogP3.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione?
The IUPAC name of (E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione (CID 6283466) is (E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione.
What is the SMILES notation for (E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione?
The canonical SMILES for (E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione is O=C(/C=C/C(=O)c1cccs1)c1cccs1.
What is the InChIKey of (E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione?
The InChIKey is URUZPYOPRCOJJA-AATRIKPKSA-N. The full InChI is InChI=1S/C12H8O2S2/c13-9(11-3-1-7-15-11)5-6-10(14)12-4-2-8-16-12/h1-8H/b6-5+.
What are the key properties of (E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione?
(E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione has a molecular weight of 248.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-dithiophen-2-ylbut-2-ene-1,4-dione is sourced from PubChem (CID 6283466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).