Structure Database (LMSD)
Common Name
Diisopentyl thiomalate
Systematic Name
1,4-bis(3-methylbutyl) 2-sulfanylbutanedioate
Synonyms
3D model of Diisopentyl thiomalate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HHNLQBYPOOATIP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H26O4S/c1-10(2)5-7-17-13(15)9-12(19)14(16)18-8-6-11(3)4/h10-12,19H,5-9H2,1-4H3
SMILES (Click to copy)
O=C(CC(C(OCCC(C)C)=O)S)OCCC(C)C
References
Calculated Physicochemical Properties
Heavy Atoms
19
Rings
0
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
299.15
Topological Polar Surface Area
52.60
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
4
logP
3.71
Molar Refractivity
79.71
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Created at
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Updated at
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