Structure Database (LMSD)

Common Name
BBT(OH)2
Systematic Name
4-(thiophen-2-yl)but-3-yne-1,2-diol
Synonyms
LM ID
LMFA12000350
Formula
C8H8O2S
Exact Mass
Calculate m/z
168.024502
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)
DJUPJQDYDPZCJZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H8O2S/c9-6-7(10)3-4-8-2-1-5-11-8/h1-2,5,7,9-10H,6H2
SMILES (Click to copy)
C1=CC=C(C#CC(O)CO)S1

Other Databases

CHEBI ID
187150
PubChem CID
57292281

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 1
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 149.23
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 1.02
Molar Refractivity 45.29

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Updated at
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