Structure Database (LMSD)

Common Name
(E)-3-(hexa-3,5-dien-1-yn-1-yl)-6-(prop-1-yn-1-yl)-1,2-dithiine
Systematic Name
(E)-3-(hexa-3,5-dien-1-yn-1-yl)-6-(prop-1-yn-1-yl)-1,2-dithiine
Synonyms
LM ID
LMFA12000370
Formula
C13H10S2
Exact Mass
Calculate m/z
230.022392
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

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

String Representations

InChiKey (Click to copy)
VWFQWQAMVFRICV-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C13H10S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,5-6,10-11H,1H2,2H3/b6-5+
SMILES (Click to copy)
C1C=C(C#C/C=C/C=C)SSC=1C#CC

Other Databases

PubChem CID
6442699

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 237.00
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 3.92
Molar Refractivity 71.91

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Updated at
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