Structure Database (LMSD)

Common Name
4-([2,2'-bithiophen]-5-yl)but-3-yne-1,2-diol
Systematic Name
4-([2,2'-bithiophen]-5-yl)but-3-yne-1,2-diol
Synonyms
LM ID
LMFA12000362
Formula
Exact Mass
Calculate m/z
250.012224
Status
Curated

Classification

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)
IMAVIDBJKACAND-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H10O2S2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,13-14H,8H2
SMILES (Click to copy)
C1=CC=C(C2=CC=C(C#CC(O)CO)S2)S1

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 208.40
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 2.75
Molar Refractivity 68.60

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Updated at
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