(E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one

C14H12O3S3 — CID 87228218

IUPAC(E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one
SMILESO=C(/C=C/c1ccsc1)CS(=O)(=O)/C=C\c1ccsc1
InChIInChI=1S/C14H12O3S3/c15-14(2-1-12-3-6-18-9-12)11-20(16,17)8-5-13-4-7-19-10-13/h1-10H,11H2/b2-1+,8-5-
InChIKeyXNCUDIWUUKGVRC-VTCCBETESA-N
MW324.45 g/mol
LogP3.48
Rot. Bonds6

About (E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one

(E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one (PubChem CID 87228218) has the molecular formula C14H12O3S3 and a molecular weight of 324.45 g/mol. Its IUPAC name is (E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one
PubChem CID87228218
Molecular FormulaC14H12O3S3
Molecular Weight324.45 g/mol
Exact Mass323.99
IUPAC Name(E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one
SMILESO=C(/C=C/c1ccsc1)CS(=O)(=O)/C=C\c1ccsc1
InChIInChI=1S/C14H12O3S3/c15-14(2-1-12-3-6-18-9-12)11-20(16,17)8-5-13-4-7-19-10-13/h1-10H,11H2/b2-1+,8-5-
InChIKeyXNCUDIWUUKGVRC-VTCCBETESA-N
XLogP3.48
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one?
The IUPAC name of (E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one (CID 87228218) is (E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one.
What is the SMILES notation for (E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one?
The canonical SMILES for (E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one is O=C(/C=C/c1ccsc1)CS(=O)(=O)/C=C\c1ccsc1.
What is the InChIKey of (E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one?
The InChIKey is XNCUDIWUUKGVRC-VTCCBETESA-N. The full InChI is InChI=1S/C14H12O3S3/c15-14(2-1-12-3-6-18-9-12)11-20(16,17)8-5-13-4-7-19-10-13/h1-10H,11H2/b2-1+,8-5-.
What are the key properties of (E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one?
(E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one has a molecular weight of 324.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one is sourced from PubChem (CID 87228218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).