Structure Database (LMSD)
Common Name
(E)-5-(hexa-3,5-dien-1-yn-1-yl)-5'-(prop-1-yn-1-yl)-2,2'-bithiophene
Systematic Name
(E)-5-(hexa-3,5-dien-1-yn-1-yl)-5'-(prop-1-yn-1-yl)-2,2'-bithiophene
Synonyms
3D model of (E)-5-(hexa-3,5-dien-1-yn-1-yl)-5'-(prop-1-yn-1-yl)-2,2'-bithiophene
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
FIYQLXXCXBAQCP-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C17H12S2/c1-3-5-6-7-9-15-11-13-17(19-15)16-12-10-14(18-16)8-4-2/h3,5-6,10-13H,1H2,2H3/b6-5+
SMILES (Click to copy)
C1(C#CC)=CC=C(C2=CC=C(C#C/C=C/C=C)S2)S1
References
Reference
Biosynthesis and function of polyacetylenes and allied natural products. Robert E. Minto and Brenda J. Blacklock. Progress in Lipid Research. Volume 47, Dec 2007, pp. 233-306.
https://www.sciencedirect.com/science/article/pii/S0163782708000155?via%3Dihub
https://www.sciencedirect.com/science/article/pii/S0163782708000155?via%3Dihub
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
19
Rings
2
Aromatic Rings
2
Rotatable Bonds
2
Van der Waals Molecular Volume
266.76
Topological Polar Surface Area
0.00
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
0
logP
4.94
Molar Refractivity
86.40
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Updated at
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