methylperoxysulfanylethane;naphthalen-2-amine;propane

C16H25NO2S — CID 91032698

IUPACmethylperoxysulfanylethane;naphthalen-2-amine;propane
SMILESCCC.CCSOOC.Nc1ccc2ccccc2c1
InChIInChI=1S/C10H9N.C3H8O2S.C3H8/c11-10-6-5-8-3-1-2-4-9(8)7-10;1-3-6-5-4-2;1-3-2/h1-7H,11H2;3H2,1-2H3;3H2,1-2H3
InChIKeyASJJZZORBUTWJL-UHFFFAOYSA-N
MW295.45 g/mol
LogP5.07
Rot. Bonds3

About methylperoxysulfanylethane;naphthalen-2-amine;propane

methylperoxysulfanylethane;naphthalen-2-amine;propane (PubChem CID 91032698) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is methylperoxysulfanylethane;naphthalen-2-amine;propane.

Molecular Properties

Compound Namemethylperoxysulfanylethane;naphthalen-2-amine;propane
PubChem CID91032698
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Namemethylperoxysulfanylethane;naphthalen-2-amine;propane
SMILESCCC.CCSOOC.Nc1ccc2ccccc2c1
InChIInChI=1S/C10H9N.C3H8O2S.C3H8/c11-10-6-5-8-3-1-2-4-9(8)7-10;1-3-6-5-4-2;1-3-2/h1-7H,11H2;3H2,1-2H3;3H2,1-2H3
InChIKeyASJJZZORBUTWJL-UHFFFAOYSA-N
XLogP5.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylperoxysulfanylethane;naphthalen-2-amine;propane?
The IUPAC name of methylperoxysulfanylethane;naphthalen-2-amine;propane (CID 91032698) is methylperoxysulfanylethane;naphthalen-2-amine;propane.
What is the SMILES notation for methylperoxysulfanylethane;naphthalen-2-amine;propane?
The canonical SMILES for methylperoxysulfanylethane;naphthalen-2-amine;propane is CCC.CCSOOC.Nc1ccc2ccccc2c1.
What is the InChIKey of methylperoxysulfanylethane;naphthalen-2-amine;propane?
The InChIKey is ASJJZZORBUTWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C3H8O2S.C3H8/c11-10-6-5-8-3-1-2-4-9(8)7-10;1-3-6-5-4-2;1-3-2/h1-7H,11H2;3H2,1-2H3;3H2,1-2H3.
What are the key properties of methylperoxysulfanylethane;naphthalen-2-amine;propane?
methylperoxysulfanylethane;naphthalen-2-amine;propane has a molecular weight of 295.45 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylperoxysulfanylethane;naphthalen-2-amine;propane is sourced from PubChem (CID 91032698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).