(2-cyano-4,6-dinitrophenyl) thiohypochlorite

C7H2ClN3O4S — CID 169084894

IUPAC(2-cyano-4,6-dinitrophenyl) thiohypochlorite
SMILESN#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1SCl
InChIInChI=1S/C7H2ClN3O4S/c8-16-7-4(3-9)1-5(10(12)13)2-6(7)11(14)15/h1-2H
InChIKeyYDJZEHYCWFGGCA-UHFFFAOYSA-N
MW259.63 g/mol
LogP2.62
Rot. Bonds3

About (2-cyano-4,6-dinitrophenyl) thiohypochlorite

(2-cyano-4,6-dinitrophenyl) thiohypochlorite (PubChem CID 169084894) has the molecular formula C7H2ClN3O4S and a molecular weight of 259.63 g/mol. Its IUPAC name is (2-cyano-4,6-dinitrophenyl) thiohypochlorite.

Molecular Properties

Compound Name(2-cyano-4,6-dinitrophenyl) thiohypochlorite
PubChem CID169084894
Molecular FormulaC7H2ClN3O4S
Molecular Weight259.63 g/mol
Exact Mass258.95
IUPAC Name(2-cyano-4,6-dinitrophenyl) thiohypochlorite
SMILESN#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1SCl
InChIInChI=1S/C7H2ClN3O4S/c8-16-7-4(3-9)1-5(10(12)13)2-6(7)11(14)15/h1-2H
InChIKeyYDJZEHYCWFGGCA-UHFFFAOYSA-N
XLogP2.62
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.63
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-cyano-4,6-dinitrophenyl) thiohypochlorite?
The IUPAC name of (2-cyano-4,6-dinitrophenyl) thiohypochlorite (CID 169084894) is (2-cyano-4,6-dinitrophenyl) thiohypochlorite.
What is the SMILES notation for (2-cyano-4,6-dinitrophenyl) thiohypochlorite?
The canonical SMILES for (2-cyano-4,6-dinitrophenyl) thiohypochlorite is N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1SCl.
What is the InChIKey of (2-cyano-4,6-dinitrophenyl) thiohypochlorite?
The InChIKey is YDJZEHYCWFGGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClN3O4S/c8-16-7-4(3-9)1-5(10(12)13)2-6(7)11(14)15/h1-2H.
What are the key properties of (2-cyano-4,6-dinitrophenyl) thiohypochlorite?
(2-cyano-4,6-dinitrophenyl) thiohypochlorite has a molecular weight of 259.63 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4,6-dinitrophenyl) thiohypochlorite is sourced from PubChem (CID 169084894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).