5-(butyldisulfanyl)pentanoic acid

C9H18O2S2 — CID 10331157

IUPAC5-(butyldisulfanyl)pentanoic acid
SMILESCCCCSSCCCCC(=O)O
InChIInChI=1S/C9H18O2S2/c1-2-3-7-12-13-8-5-4-6-9(10)11/h2-8H2,1H3,(H,10,11)
InChIKeyJEYNHFOZBIMDDX-UHFFFAOYSA-N
MW222.37 g/mol
LogP3.42
Rot. Bonds9

About 5-(butyldisulfanyl)pentanoic acid

5-(butyldisulfanyl)pentanoic acid (PubChem CID 10331157) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is 5-(butyldisulfanyl)pentanoic acid.

Molecular Properties

Compound Name5-(butyldisulfanyl)pentanoic acid
PubChem CID10331157
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Name5-(butyldisulfanyl)pentanoic acid
SMILESCCCCSSCCCCC(=O)O
InChIInChI=1S/C9H18O2S2/c1-2-3-7-12-13-8-5-4-6-9(10)11/h2-8H2,1H3,(H,10,11)
InChIKeyJEYNHFOZBIMDDX-UHFFFAOYSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

5-(4-carboxybutyldisulfanyl)pentanoic acid
CID 21330220
CID 57480267
CID 57480267
6-octadecylsulfanylhexanoic acid
CID 21260175
CID 6335315
CID 6335315
CID 6328046
CID 6328046
henicosane;tetracontanoic acid
CID 175935348
decanoic acid
CID 173247116
CID 87086123
CID 87086123
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657
butane;hexanoic acid
CID 87467677

Frequently Asked Questions

What is the IUPAC name of 5-(butyldisulfanyl)pentanoic acid?
The IUPAC name of 5-(butyldisulfanyl)pentanoic acid (CID 10331157) is 5-(butyldisulfanyl)pentanoic acid.
What is the SMILES notation for 5-(butyldisulfanyl)pentanoic acid?
The canonical SMILES for 5-(butyldisulfanyl)pentanoic acid is CCCCSSCCCCC(=O)O.
What is the InChIKey of 5-(butyldisulfanyl)pentanoic acid?
The InChIKey is JEYNHFOZBIMDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-2-3-7-12-13-8-5-4-6-9(10)11/h2-8H2,1H3,(H,10,11).
What are the key properties of 5-(butyldisulfanyl)pentanoic acid?
5-(butyldisulfanyl)pentanoic acid has a molecular weight of 222.37 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butyldisulfanyl)pentanoic acid is sourced from PubChem (CID 10331157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).