Structure Database (LMSD)

Common Name
(E)-4-(6-methyl-1,2-dithiin-3-yl)but-1-en-3-yn-1-yl acetate
Systematic Name
(E)-4-(6-methyl-1,2-dithiin-3-yl)but-1-en-3-yn-1-yl acetate
Synonyms
LM ID
LMFA12000368
Formula
C11H10O2S2
Exact Mass
Calculate m/z
238.012222
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

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)
YSTPFCQUDPONSV-XBXARRHUSA-N
InChi (Click to copy)
InChI=1S/C11H10O2S2/c1-9-6-7-11(15-14-9)5-3-4-8-13-10(2)12/h4,6-8H,1-2H3/b8-4+
SMILES (Click to copy)
C1C=C(C#C/C=C/OC(C)=O)SSC=1C

Other Databases

CHEBI ID
187131
PubChem CID
134812263

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 225.26
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.25
Molar Refractivity 65.70

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Updated at
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