Structure Database (LMSD)

Common Name
Diisopentyl thiomalate
Systematic Name
1,4-bis(3-methylbutyl) 2-sulfanylbutanedioate
Synonyms
LM ID
LMFA07010835
Status
Active
Exact Mass
Calculate m/z
290.155182
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

Other Databases

HMDB ID
CHEBI ID
PubChem CID

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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