Structure Database (LMSD)
Common Name
3-(but-3-en-1-yn-1-yl)-6-methyl-1,2-dithiine
Systematic Name
3-(but-3-en-1-yn-1-yl)-6-methyl-1,2-dithiine
Synonyms
3D model of 3-(but-3-en-1-yn-1-yl)-6-methyl-1,2-dithiine
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)
SEXDKVHSFVCQMZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H8S2/c1-3-4-5-9-7-6-8(2)10-11-9/h3,6-7H,1H2,2H3
SMILES (Click to copy)
C1C=C(C#CC=C)SSC=1C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
11
Rings
1
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
175.72
Topological Polar Surface Area
0.00
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
0
logP
3.36
Molar Refractivity
54.99
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Updated at
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