Structure Database (LMSD)

Common Name
4-([2,2'-bithiophen]-5-yl)but-3-yn-1-ol
Systematic Name
4-([2,2'-bithiophen]-5-yl)but-3-yn-1-ol
Synonyms
LM ID
LMFA12000354
Formula
C12H10OS2
Exact Mass
Calculate m/z
234.017309
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)
ASKPCVROMAYWEF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2
SMILES (Click to copy)
C1=CC=C(C2=CC=C(C#CCCO)S2)S1

Other Databases

KEGG ID
C04486
HMDB ID
HMDB0034453
CHEBI ID
16887
PubChem CID
440357

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 2
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 199.61
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 3.50
Molar Refractivity 66.70

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Created at
-
Updated at
22nd Mar 2022