Structure Database (LMSD)

S O O
Common Name
BBTOAc
Systematic Name
(E)-4-(thiophen-2-yl) but-1-en-3-yn-1-yl acetate
Synonyms
LM ID
LMFA12000342
Formula
C10H8O2S
Exact Mass
Calculate m/z
192.024502
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)
CNZCVNNPCHACGO-XVNBXDOJSA-N
InChi (Click to copy)
InChI=1S/C10H8O2S/c1-9(11)12-7-3-2-5-10-6-4-8-13-10/h3-4,6-8H,1H3/b7-3+
SMILES (Click to copy)
C1=CC=C(C#C/C=C/OC(C)=O)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
134812252

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 178.55
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.18
Molar Refractivity 52.10

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Updated at
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