Structure Database (LMSD)

Common Name
BBTOH
Systematic Name
(E)-4-(thiophen-2-yl)but-1-en-3-yn-1-ol
Synonyms
LM ID
LMFA12000341
Formula
C8H6OS
Exact Mass
Calculate m/z
150.013937
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)
PFQBOWFIKSJEBT-QHHAFSJGSA-N
InChi (Click to copy)
InChI=1S/C8H6OS/c9-6-2-1-4-8-5-3-7-10-8/h2-3,5-7,9H/b6-2+
SMILES (Click to copy)
C1=CC=C(C#C/C=C/O)S1

Other Databases

PubChem CID
134812251

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 1
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 137.80
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.17
Molar Refractivity 42.97

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Updated at
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