3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite

C8H17FN2O2S2 — CID 155711113

IUPAC3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite
SMILESNCCSSCCC(=O)NCCCOF
InChIInChI=1S/C8H17FN2O2S2/c9-13-5-1-4-11-8(12)2-6-14-15-7-3-10/h1-7,10H2,(H,11,12)
InChIKeyALQLKBHQGVGAEQ-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.12
Rot. Bonds10

About 3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite

3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite (PubChem CID 155711113) has the molecular formula C8H17FN2O2S2 and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite.

Molecular Properties

Compound Name3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite
PubChem CID155711113
Molecular FormulaC8H17FN2O2S2
Molecular Weight256.37 g/mol
Exact Mass256.07
IUPAC Name3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite
SMILESNCCSSCCC(=O)NCCCOF
InChIInChI=1S/C8H17FN2O2S2/c9-13-5-1-4-11-8(12)2-6-14-15-7-3-10/h1-7,10H2,(H,11,12)
InChIKeyALQLKBHQGVGAEQ-UHFFFAOYSA-N
XLogP1.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite?
The IUPAC name of 3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite (CID 155711113) is 3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite.
What is the SMILES notation for 3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite?
The canonical SMILES for 3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite is NCCSSCCC(=O)NCCCOF.
What is the InChIKey of 3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite?
The InChIKey is ALQLKBHQGVGAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FN2O2S2/c9-13-5-1-4-11-8(12)2-6-14-15-7-3-10/h1-7,10H2,(H,11,12).
What are the key properties of 3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite?
3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite has a molecular weight of 256.37 g/mol, XLogP of 1.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminoethyldisulfanyl)propanoylamino]propyl hypofluorite is sourced from PubChem (CID 155711113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).