Structure Database (LMSD)
Common Name
4-(1,2-dithiin-3-yl)but-3-yne-1,2-diol
Systematic Name
4-(1,2-dithiin-3-yl)but-3-yne-1,2-diol
Synonyms
3D model of 4-(1,2-dithiin-3-yl)but-3-yne-1,2-diol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
UBVZZJXCDZSDPM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H8O2S2/c9-6-7(10)3-4-8-2-1-5-11-12-8/h1-2,5,7,9-10H,6H2
SMILES (Click to copy)
C1C=C(C#CC(O)CO)SSC=1
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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
12
Rings
1
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
178.64
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
1.71
Molar Refractivity
54.28
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Updated at
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