(4-bromo-2-nitrophenyl) thiohypochlorite

C6H3BrClNO2S — CID 15556001

IUPAC(4-bromo-2-nitrophenyl) thiohypochlorite
SMILESO=[N+]([O-])c1cc(Br)ccc1SCl
InChIInChI=1S/C6H3BrClNO2S/c7-4-1-2-6(12-8)5(3-4)9(10)11/h1-3H
InChIKeyOVNDEUFTOBYCDB-UHFFFAOYSA-N
MW268.52 g/mol
LogP3.60
Rot. Bonds2

About (4-bromo-2-nitrophenyl) thiohypochlorite

(4-bromo-2-nitrophenyl) thiohypochlorite (PubChem CID 15556001) has the molecular formula C6H3BrClNO2S and a molecular weight of 268.52 g/mol. Its IUPAC name is (4-bromo-2-nitrophenyl) thiohypochlorite.

Molecular Properties

Compound Name(4-bromo-2-nitrophenyl) thiohypochlorite
PubChem CID15556001
Molecular FormulaC6H3BrClNO2S
Molecular Weight268.52 g/mol
Exact Mass266.88
IUPAC Name(4-bromo-2-nitrophenyl) thiohypochlorite
SMILESO=[N+]([O-])c1cc(Br)ccc1SCl
InChIInChI=1S/C6H3BrClNO2S/c7-4-1-2-6(12-8)5(3-4)9(10)11/h1-3H
InChIKeyOVNDEUFTOBYCDB-UHFFFAOYSA-N
XLogP3.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (4-bromo-2-nitrophenyl) thiohypochlorite?
The IUPAC name of (4-bromo-2-nitrophenyl) thiohypochlorite (CID 15556001) is (4-bromo-2-nitrophenyl) thiohypochlorite.
What is the SMILES notation for (4-bromo-2-nitrophenyl) thiohypochlorite?
The canonical SMILES for (4-bromo-2-nitrophenyl) thiohypochlorite is O=[N+]([O-])c1cc(Br)ccc1SCl.
What is the InChIKey of (4-bromo-2-nitrophenyl) thiohypochlorite?
The InChIKey is OVNDEUFTOBYCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClNO2S/c7-4-1-2-6(12-8)5(3-4)9(10)11/h1-3H.
What are the key properties of (4-bromo-2-nitrophenyl) thiohypochlorite?
(4-bromo-2-nitrophenyl) thiohypochlorite has a molecular weight of 268.52 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-nitrophenyl) thiohypochlorite is sourced from PubChem (CID 15556001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).