Structure Database (LMSD)
Common Name
(E)-4-(6-methyl-1,2-dithiin-3-yl)but-1-en-3-yn-1-ol
Systematic Name
(E)-4-(6-methyl-1,2-dithiin-3-yl)but-1-en-3-yn-1-ol
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of (E)-4-(6-methyl-1,2-dithiin-3-yl)but-1-en-3-yn-1-ol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
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
https://www.sciencedirect.com/science/article/pii/S0163782708000155?via%3Dihub
String Representations
InChiKey (Click to copy)
AMOVFPFRVKPFHP-XVNBXDOJSA-N
InChi (Click to copy)
InChI=1S/C9H8OS2/c1-8-5-6-9(12-11-8)4-2-3-7-10/h3,5-7,10H,1H3/b7-3+
SMILES (Click to copy)
C1C=C(C#C/C=C/O)SSC=1C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
12
Rings
1
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
184.51
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
3.24
Molar Refractivity
56.57
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Updated at
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