Structure Database (LMSD)
Common Name
1-chloro-4-(5-(penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yn-2-ol
Systematic Name
1-chloro-4-(5-(penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yn-2-ol
Synonyms
LM ID
LMFA12000348
Formula
C13H9OSCl
Exact Mass
Calculate m/z
248.006265
Status
Active
3D model of 1-chloro-4-(5-(penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yn-2-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)
YSYBCKHAFOAQDX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3
SMILES (Click to copy)
C1(C#CC#CC)=CC=C(C#CC(O)CCl)S1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
16
Rings
1
Aromatic Rings
1
Rotatable Bonds
1
Van der Waals Molecular Volume
231.59
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
2.65
Molar Refractivity
69.25
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Updated at
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