2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide

C13H13ClN2O2S — CID 130412217

IUPAC2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide
SMILESNc1cc(Cl)ccc1SCc1ccccc1[NH+]([O-])O
InChIInChI=1S/C13H13ClN2O2S/c14-10-5-6-13(11(15)7-10)19-8-9-3-1-2-4-12(9)16(17)18/h1-7,16-17H,8,15H2
InChIKeyJUJFNIPHGWQPEQ-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.62
Rot. Bonds4

About 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide

2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide (PubChem CID 130412217) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide
PubChem CID130412217
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide
SMILESNc1cc(Cl)ccc1SCc1ccccc1[NH+]([O-])O
InChIInChI=1S/C13H13ClN2O2S/c14-10-5-6-13(11(15)7-10)19-8-9-3-1-2-4-12(9)16(17)18/h1-7,16-17H,8,15H2
InChIKeyJUJFNIPHGWQPEQ-UHFFFAOYSA-N
XLogP2.62
TPSA73.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide (CID 130412217) is 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide is Nc1cc(Cl)ccc1SCc1ccccc1[NH+]([O-])O.
What is the InChIKey of 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide?
The InChIKey is JUJFNIPHGWQPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c14-10-5-6-13(11(15)7-10)19-8-9-3-1-2-4-12(9)16(17)18/h1-7,16-17H,8,15H2.
What are the key properties of 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide?
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 296.78 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 130412217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).