4-(hydroperoxysulfanylmethyl)aniline

C7H9NO2S — CID 89243282

IUPAC4-(hydroperoxysulfanylmethyl)aniline
SMILESNc1ccc(CSOO)cc1
InChIInChI=1S/C7H9NO2S/c8-7-3-1-6(2-4-7)5-11-10-9/h1-4,9H,5,8H2
InChIKeyAXGGVEZGVNVRHT-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.91
Rot. Bonds3

About 4-(hydroperoxysulfanylmethyl)aniline

4-(hydroperoxysulfanylmethyl)aniline (PubChem CID 89243282) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 4-(hydroperoxysulfanylmethyl)aniline.

Molecular Properties

Compound Name4-(hydroperoxysulfanylmethyl)aniline
PubChem CID89243282
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name4-(hydroperoxysulfanylmethyl)aniline
SMILESNc1ccc(CSOO)cc1
InChIInChI=1S/C7H9NO2S/c8-7-3-1-6(2-4-7)5-11-10-9/h1-4,9H,5,8H2
InChIKeyAXGGVEZGVNVRHT-UHFFFAOYSA-N
XLogP1.91
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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 4-(hydroperoxysulfanylmethyl)aniline?
The IUPAC name of 4-(hydroperoxysulfanylmethyl)aniline (CID 89243282) is 4-(hydroperoxysulfanylmethyl)aniline.
What is the SMILES notation for 4-(hydroperoxysulfanylmethyl)aniline?
The canonical SMILES for 4-(hydroperoxysulfanylmethyl)aniline is Nc1ccc(CSOO)cc1.
What is the InChIKey of 4-(hydroperoxysulfanylmethyl)aniline?
The InChIKey is AXGGVEZGVNVRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c8-7-3-1-6(2-4-7)5-11-10-9/h1-4,9H,5,8H2.
What are the key properties of 4-(hydroperoxysulfanylmethyl)aniline?
4-(hydroperoxysulfanylmethyl)aniline has a molecular weight of 171.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroperoxysulfanylmethyl)aniline is sourced from PubChem (CID 89243282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).