Structure Database (LMSD)

Common Name
3-mercaptohexyl acetate
Systematic Name
3-thiohexyl acetate
Synonyms
LM ID
LMFA05000540
Formula
C8H16O2S
Exact Mass
Calculate m/z
176.087102
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
JUCARGIKESIVLB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
SMILES (Click to copy)
CCCC(S)CCOC(=O)C

Other Databases

HMDB ID
HMDB0038920
CHEBI ID
77818
PubChem CID
518810

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 180.41
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.61
Molar Refractivity 49.93

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Created at
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Updated at
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