Structure Database (LMSD)
Common Name
(+/-)-Isobutyl 3-methylthiobutyrate
Systematic Name
2-methylpropyl 3-(methylsulfanyl)butanoate
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of (+/-)-Isobutyl 3-methylthiobutyrate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
RRGSLXQIRFOAEM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3
SMILES (Click to copy)
O=C(CC(SC)C)OCC(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
12
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
197.71
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
2.90
Molar Refractivity
54.39
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Created at
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Updated at
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