Structure Database (LMSD)

S S HO
Common Name
(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methanol
Systematic Name
(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methanol
Synonyms
LM ID
LMFA12000361
Formula
C13H10OS2
Exact Mass
Calculate m/z
246.017309
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)
OWMCNWKJRDTTBD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H10OS2/c1-2-3-4-10-5-7-12(15-10)13-8-6-11(9-14)16-13/h2,5-8,14H,1,9H2
SMILES (Click to copy)
C1(CO)=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

PubChem CID
24066914

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 214.27
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 3.51
Molar Refractivity 70.63

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Updated at
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