Basic information
- CAS
2134-99-8- Standard SMILES
C=CC#CC#Cc1ccc(C#CC)s1- InChIKey
CHXZRHMQQRUVHF-UHFFFAOYSA-N- Molecular formula
- C13H8S
- Average molar mass
- 196.27 g/mol
- Monoisotopic mass
- 196.03467143
Overview
Thiophene A has been reported in Blainvillea acmella, Neurolaena lobata, and other organisms with data available.
Names & identifiers
- Preferred name
- Thiophene A
- IUPAC
- 2-hex-5-en-1,3-diynyl-5-prop-1-ynylthiophene
- English name
- thiophene A
- Molecular formula
- C13H8S
- Molecular weight
- 196.27
Names & synonyms
Thiophene A2134-99-82-hex-5-en-1,3-diynyl-5-prop-1-ynylthiopheneThiophene-AY5IXF40LUGNSC-302303DTXSID20175608Thiophene, 2-(5-hexene-1,3-diynyl)-5-(1-propynyl)-2-(5-HEXENE-1,3-DIYN-1-YL)-5-(1-PROPYN-1-YL)THIOPHENERefChem:932995DTXCID6098099BOHLMANN K4018
Show more names
Thiophene, 2-(5-hexene-1,3-diyn-1-yl)-5-(1-propyn-1-yl)-
2-(hexa-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene2-(hexa-5-en-1,3-diynyl)-5-(propynyl)-thiopheneUNII-Y5IXF40LUGSCHEMBL22733849LMFA12000347NSC302303NSC 3023032-(hex-5-ene-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene
Database identifiers
- CAS
2134-99-8- PubChem CID
- 100448
- DTXSID
DTXSID20175608- UNII
- Y5IXF40LUG
- Nikkaji
- J302.629I
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 404
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
Physicochemical properties
- FDA UNII
- 5 IXF40LUG · Y5IXF40LUG
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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