4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one

C12H10OS2 — CID 77024205

IUPAC4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cc(-c2cccs2)cs1
InChIInChI=1S/C12H10OS2/c1-9(13)4-5-11-7-10(8-15-11)12-3-2-6-14-12/h2-8H,1H3
InChIKeyCWJVZWPDILTJSW-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.08
Rot. Bonds3

About 4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one

4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one (PubChem CID 77024205) has the molecular formula C12H10OS2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one
PubChem CID77024205
Molecular FormulaC12H10OS2
Molecular Weight234.34 g/mol
Exact Mass234.02
IUPAC Name4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cc(-c2cccs2)cs1
InChIInChI=1S/C12H10OS2/c1-9(13)4-5-11-7-10(8-15-11)12-3-2-6-14-12/h2-8H,1H3
InChIKeyCWJVZWPDILTJSW-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.08
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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Related Compounds

2-[(E)-3-methylbut-1-enyl]-4-thiophen-2-ylthiophene
CID 146324393
(3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione
CID 98317933
2-(2-nitroprop-1-enyl)-4-thiophen-2-ylthiophene
CID 76912952
4-(4-methylthiophen-2-yl)but-3-en-2-one
CID 67734406
4-thiophen-2-ylthiophen-2-ol
CID 154302711
methyl 3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enoate
CID 169479932
2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid
CID 54959776
piperidin-1-yl-(4-thiophen-2-ylthiophen-2-yl)methanone
CID 71690080
(Z)-3-(4-phenylthiophen-2-yl)prop-2-enamide
CID 170877143
methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate
CID 23390270
1-methyl-4-thiophen-2-ylpyrrole-2-carboxylic acid
CID 117001368
1-(3-methylphenyl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]methanamine
CID 43433741

Frequently Asked Questions

What is the IUPAC name of 4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one?
The IUPAC name of 4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one (CID 77024205) is 4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one.
What is the SMILES notation for 4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one?
The canonical SMILES for 4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one is CC(=O)C=Cc1cc(-c2cccs2)cs1.
What is the InChIKey of 4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one?
The InChIKey is CWJVZWPDILTJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS2/c1-9(13)4-5-11-7-10(8-15-11)12-3-2-6-14-12/h2-8H,1H3.
What are the key properties of 4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one?
4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one has a molecular weight of 234.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one is sourced from PubChem (CID 77024205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).