Structure Database (LMSD)

Common Name
2-(hexa-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene
Systematic Name
2-(hexa-5-en-1,3-diynyl)-5-(propynyl)-thiophene
Synonyms
LM ID
LMFA12000347
Formula
C13H8S
Exact Mass
Calculate m/z
196.034672
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tagetes patula (#55843)
Magnoliopsida (#3398)
Biosynthesis and function of polyacetylenes and allied natural products.,
Prog Lipid Res, 2008
Pubmed ID: 18387369

String Representations

InChiKey (Click to copy)
CHXZRHMQQRUVHF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H8S/c1-3-5-6-7-9-13-11-10-12(14-13)8-4-2/h3,10-11H,1H2,2H3
SMILES (Click to copy)
C1(C#CC)=CC=C(C#CC#CC=C)S1

Other Databases

PubChem CID
100448

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 204.95
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 2.66
Molar Refractivity 61.72

Admin

Created at
-
Updated at
22nd Mar 2022