Structure Database (LMSD)
Common Name
Hexyl 3-mercaptobutanoate
Systematic Name
hexyl 3-sulfanylbutanoate
Synonyms
3D model of Hexyl 3-mercaptobutanoate
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)
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
Other Databases
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
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Created at
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Updated at
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