Structure Database (LMSD)

O O SH
Common Name
Hexyl 3-mercaptobutanoate
Systematic Name
hexyl 3-sulfanylbutanoate
Synonyms
LM ID
LMFA07010907
Formula
C10H20O2S
Exact Mass
Calculate m/z
204.118402
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]
Fatty Acids and Conjugates [FA01]
Thia fatty acids [FA0113]

String Representations

InChiKey (Click to copy)
HDYQKQAKXIPCAP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O2S/c1-3-4-5-6-7-12-10(11)8-9(2)13/h9,13H,3-8H2,1-2H3
SMILES (Click to copy)
O=C(CC(C)S)OCCCCCC

References

Other Databases

HMDB ID
HMDB0032327
CHEBI ID
169200
PubChem CID
9964407

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 215.01
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.39
Molar Refractivity 59.17

Admin

Created at
-
Updated at
-