Structure Database (LMSD)

Common Name
Hexyl 3-mercaptobutanoate
Systematic Name
hexyl 3-sulfanylbutanoate
Synonyms
LM ID
LMFA07010907
Status
Active
Exact Mass
Calculate m/z
204.118402
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)
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
CHEBI ID
PubChem CID

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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