Structure Database (LMSD)

S
Common Name
PBT
Systematic Name
(E)-2-(pent-3-en-1-yn-1-yl)thiophene
Synonyms
LM ID
LMFA12000340
Formula
C9H8S
Exact Mass
Calculate m/z
148.034672
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)
XMQORXMEQVNDAC-NSCUHMNNSA-N
InChi (Click to copy)
InChI=1S/C9H8S/c1-2-3-4-6-9-7-5-8-10-9/h2-3,5,7-8H,1H3/b3-2+
SMILES (Click to copy)
C1=CC=C(C#C/C=C/C)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
87534279

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 1
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 146.31
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 2.68
Molar Refractivity 46.01

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Updated at
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