Structure Database (LMSD)

O S O
Common Name
Methylthiomethyl hexanoate
Systematic Name
(methylsulfanyl)methyl hexanoate
Synonyms
LM ID
LMFA07010969
Formula
C8H16O2S
Exact Mass
Calculate m/z
176.087102
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

String Representations

InChiKey (Click to copy)
NWSZEYNCLKNLMJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2S/c1-3-4-5-6-8(9)10-7-11-2/h3-7H2,1-2H3
SMILES (Click to copy)
O(C(=O)CCCCC)CSC

References

Other Databases

HMDB ID
HMDB0038300
CHEBI ID
168823
PubChem CID
173312

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 180.41
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.43
Molar Refractivity 48.62

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Updated at
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