Structure Database (LMSD)

S S
Common Name
5-(but-3-en-1-yn-1-yl)-2,2'-bithiophene
Systematic Name
5-(but-3-en-1-yn-1-yl)-2,2'-bithiophene
Synonyms
LM ID
LMFA12000351
Formula
C12H8S2
Exact Mass
Calculate m/z
216.006744
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
GWAIEOFEEWQORO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2
SMILES (Click to copy)
C1=CC=C(C2=CC=C(C#CC=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

Other Databases

KEGG ID
C08397
CHEBI ID
2015
PubChem CID
70813

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 2
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 188.18
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 4.01
Molar Refractivity 64.71

Admin

Created at
-
Updated at
-