Structure Database (LMSD)

Common Name
(6-(but-3-en-1-yn-1-yl)-1,2-dithiin-3-yl)methanol
Systematic Name
(6-(but-3-en-1-yn-1-yl)-1,2-dithiin-3-yl)methanol
Synonyms
LM ID
LMFA12000373
Formula
C9H8OS2
Exact Mass
Calculate m/z
196.001659
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
VCJIAKKCOXIPRO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H8OS2/c1-2-3-4-8-5-6-9(7-10)12-11-8/h2,5-6,10H,1,7H2
SMILES (Click to copy)
C1C=C(C#CC=C)SSC=1CO

Other Databases

PubChem CID
134812266

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 184.51
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.62
Molar Refractivity 56.90

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Updated at
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