(1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite

C12H6ClNO2S — CID 88812913

IUPAC(1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite
SMILESO=C1NC(=O)c2c(SCl)ccc3cccc1c23
InChIInChI=1S/C12H6ClNO2S/c13-17-8-5-4-6-2-1-3-7-9(6)10(8)12(16)14-11(7)15/h1-5H,(H,14,15,16)
InChIKeyRXCTWMLLJRLRBG-UHFFFAOYSA-N
MW263.70 g/mol
LogP2.97
Rot. Bonds1

About (1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite

(1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite (PubChem CID 88812913) has the molecular formula C12H6ClNO2S and a molecular weight of 263.70 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite
PubChem CID88812913
Molecular FormulaC12H6ClNO2S
Molecular Weight263.70 g/mol
Exact Mass262.98
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite
SMILESO=C1NC(=O)c2c(SCl)ccc3cccc1c23
InChIInChI=1S/C12H6ClNO2S/c13-17-8-5-4-6-2-1-3-7-9(6)10(8)12(16)14-11(7)15/h1-5H,(H,14,15,16)
InChIKeyRXCTWMLLJRLRBG-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite (CID 88812913) is (1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite is O=C1NC(=O)c2c(SCl)ccc3cccc1c23.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite?
The InChIKey is RXCTWMLLJRLRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO2S/c13-17-8-5-4-6-2-1-3-7-9(6)10(8)12(16)14-11(7)15/h1-5H,(H,14,15,16).
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite?
(1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite has a molecular weight of 263.70 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite is sourced from PubChem (CID 88812913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).