(E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione

C12H6Br2O2S2 — CID 126765632

IUPAC(E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)c1ccsc1Br)c1ccsc1Br
InChIInChI=1S/C12H6Br2O2S2/c13-11-7(3-5-17-11)9(15)1-2-10(16)8-4-6-18-12(8)14/h1-6H/b2-1+
InChIKeyJIDSQGQPGWZMIK-OWOJBTEDSA-N
MW406.12 g/mol
LogP4.96
Rot. Bonds4

About (E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione

(E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione (PubChem CID 126765632) has the molecular formula C12H6Br2O2S2 and a molecular weight of 406.12 g/mol. Its IUPAC name is (E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione
PubChem CID126765632
Molecular FormulaC12H6Br2O2S2
Molecular Weight406.12 g/mol
Exact Mass403.82
IUPAC Name(E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)c1ccsc1Br)c1ccsc1Br
InChIInChI=1S/C12H6Br2O2S2/c13-11-7(3-5-17-11)9(15)1-2-10(16)8-4-6-18-12(8)14/h1-6H/b2-1+
InChIKeyJIDSQGQPGWZMIK-OWOJBTEDSA-N
XLogP4.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.12
LogP ≤ 54.96
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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Related Compounds

1-(2-Bromothiophen-3-yl)ethan-1-one
CID 12079025
(Z)-2-methylsulfanyl-1,4-di(thiophen-3-yl)but-2-ene-1,4-dione
CID 162402283
1-(5-Bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone
CID 14451129
1-(2-Bromothiophen-3-yl)-2,2,2-trifluoroethan-1-one
CID 130730212
(E)-1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 6019311
Bis(4-bromothiophen-3-yl)methanone
CID 21573803
1-(5-Bromothiophen-3-YL)ethanone
CID 12682497
3-Acetyl-2,5-dibromothiophene
CID 12867661
Bis(2,5-dibromothiophen-3-yl)methanone
CID 21510485
1-[5-(4-Prop-2-enoylthiophen-2-yl)sulfanylthiophen-3-yl]prop-2-en-1-one
CID 22186287
1-(2-Bromo-5-methyl-2,3-dihydrothiophen-4-yl)-2-(5-bromothiophen-3-yl)ethane-1,2-dione
CID 68266759
1-[2-(3-Prop-2-enoylthiophen-2-yl)sulfanylthiophen-3-yl]prop-2-en-1-one
CID 70039738

Frequently Asked Questions

What is the IUPAC name of (E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione (CID 126765632) is (E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione is O=C(/C=C/C(=O)c1ccsc1Br)c1ccsc1Br.
What is the InChIKey of (E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione?
The InChIKey is JIDSQGQPGWZMIK-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H6Br2O2S2/c13-11-7(3-5-17-11)9(15)1-2-10(16)8-4-6-18-12(8)14/h1-6H/b2-1+.
What are the key properties of (E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione?
(E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione has a molecular weight of 406.12 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-bis(2-bromothiophen-3-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 126765632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).