5-(3-Buten-1-ynyl)-2,2'-bithienyl
Basic information
- CAS
1134-61-8- Standard SMILES
C=CC#Cc1ccc(-c2cccs2)s1- InChIKey
GWAIEOFEEWQORO-UHFFFAOYSA-N- Molecular formula
- C12H8S2
- Average molar mass
- 216.3 g/mol
- Monoisotopic mass
- 216.0067426
Overview
5-(3-buten-1-ynyl)-2,2'-bithiophene is a member of the class of 2,2'-bithiophenes that is 2,2'-bithiophene substituted by a 3-buten-1-ynyl group at position 5. It has a role as a plant metabolite. It is a member of 2,2'-bithiophenes and an enyne.
Names & identifiers
- Preferred name
- 5-(3-Buten-1-ynyl)-2,2'-bithienyl
- IUPAC
- 2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene
- English name
- 5-(3-buten-1-ynyl)-2,2'-bithiophene
- Molecular formula
- C12H8S2
- Molecular weight
- 216.32
Names & synonyms
5-(3-Buten-1-ynyl)-2,2'-bithiophene1134-61-82-but-3-en-1-ynyl-5-thiophen-2-ylthiophene5-(3-Buten-1-ynyl)-2,2'-bithienylCHEBI:2015DTXSID701504005-but-3-en-1-yn-1-yl-2,2'-bithiopheneRefChem:913142DTXCID60728915-(but-3-en-1-yn-1-yl)-2,2'-bithiophene5-(but-3-en-1-ynyl)-2,2'-bithiophene2,2'-Bithiophene, 5-(3-buten-1-ynyl)-
Show more names
5-(but-3-en-1-yn-1-yl)-2,2,-bithiophene
2,2'-Bithiophene, 5-(3-buten-1-yn-1-yl)-MEGxp0_001541SCHEMBL4785589CHEMBL2252901LMFA120003515-(3-buten-1-ynyl)-2,2/'-bithiophene5-(But-3-ene-1-ynyl)-2,2'-bithienyl5-But-3-en-1-ynyl-[2,2']bithiophenyl
Database identifiers
- CAS
1134-61-8- PubChem CID
- 70813
- DTXSID
DTXSID70150400- ChEMBL
CHEMBL2252901- ChEBI
CHEBI:2015- Nikkaji
- J149.956D
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 56.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 271
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
LogP5.15
Physicochemical properties
- Boiling point
- 90 °C · 90 °C(Press: 0.001 Torr)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: A member of the class of 2,2'-bithiophenes that is 2,2'-bithiophene substituted by a 3-buten-1-ynyl group at position 5.
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Related reactions
2 records
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