3-(3-hydroperoxypropyldisulfanyl)propanoic acid

C6H12O4S2 — CID 167337902

IUPAC3-(3-hydroperoxypropyldisulfanyl)propanoic acid
SMILESO=C(O)CCSSCCCOO
InChIInChI=1S/C6H12O4S2/c7-6(8)2-5-12-11-4-1-3-10-9/h9H,1-5H2,(H,7,8)
InChIKeyLIPYTJHKISBVMN-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.72
Rot. Bonds8

About 3-(3-hydroperoxypropyldisulfanyl)propanoic acid

3-(3-hydroperoxypropyldisulfanyl)propanoic acid (PubChem CID 167337902) has the molecular formula C6H12O4S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-(3-hydroperoxypropyldisulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(3-hydroperoxypropyldisulfanyl)propanoic acid
PubChem CID167337902
Molecular FormulaC6H12O4S2
Molecular Weight212.29 g/mol
Exact Mass212.02
IUPAC Name3-(3-hydroperoxypropyldisulfanyl)propanoic acid
SMILESO=C(O)CCSSCCCOO
InChIInChI=1S/C6H12O4S2/c7-6(8)2-5-12-11-4-1-3-10-9/h9H,1-5H2,(H,7,8)
InChIKeyLIPYTJHKISBVMN-UHFFFAOYSA-N
XLogP1.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

8-hydroperoxyoctanoic acid
CID 91550474
5-(4-carboxybutyldisulfanyl)pentanoic acid
CID 21330220
butanedioic acid;1-hydroperoxyoctadecane
CID 154975384
3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid
CID 58265093
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
5-(butyldisulfanyl)pentanoic acid
CID 10331157
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
3-(aminodisulfanyl)propanoic acid
CID 175169400
2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid
CID 11069608
1,3-dihydroperoxypropane
CID 87409456
5-[(2-aminoethyldisulfanyl)methoxy]pentanoic acid
CID 165156940
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroperoxypropyldisulfanyl)propanoic acid?
The IUPAC name of 3-(3-hydroperoxypropyldisulfanyl)propanoic acid (CID 167337902) is 3-(3-hydroperoxypropyldisulfanyl)propanoic acid.
What is the SMILES notation for 3-(3-hydroperoxypropyldisulfanyl)propanoic acid?
The canonical SMILES for 3-(3-hydroperoxypropyldisulfanyl)propanoic acid is O=C(O)CCSSCCCOO.
What is the InChIKey of 3-(3-hydroperoxypropyldisulfanyl)propanoic acid?
The InChIKey is LIPYTJHKISBVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S2/c7-6(8)2-5-12-11-4-1-3-10-9/h9H,1-5H2,(H,7,8).
What are the key properties of 3-(3-hydroperoxypropyldisulfanyl)propanoic acid?
3-(3-hydroperoxypropyldisulfanyl)propanoic acid has a molecular weight of 212.29 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroperoxypropyldisulfanyl)propanoic acid is sourced from PubChem (CID 167337902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).