Structure Database (LMSD)

OH Cl S S
Common Name
1-chloro-3-(5'-(penta-1,3-diyn-1-yl)-[2,2'-bithiophen]-5-yl)prop-2-yn-1-ol
Systematic Name
1-chloro-3-(5'-(penta-1,3-diyn-1-yl)-[2,2'-bithiophen]-5-yl)prop-2-yn-1-ol
Synonyms
LM ID
LMFA12000360
Formula
C16H9OS2Cl
Exact Mass
Calculate m/z
315.978337
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
OYLJCCZNUIYGGT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H9ClOS2/c1-2-3-4-5-12-6-9-14(19-12)15-10-7-13(20-15)8-11-16(17)18/h6-7,9-10,16,18H,1H3
SMILES (Click to copy)
C1(C#CC#CC)=CC=C(C2=CC=C(C#CC(O)Cl)S2)S1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tagetes patula (#55843)
Magnoliopsida (#3398)
Biosynthesis and function of polyacetylenes and allied natural products.,
Prog Lipid Res, 2008
Pubmed ID: 18387369

Other Databases

CHEBI ID
169920
PubChem CID
134812258

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 273.46
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 4.05
Molar Refractivity 87.21

Admin

Created at
-
Updated at
22nd Mar 2022