(6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite

C7H9ClN2OS — CID 172614490

IUPAC(6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite
SMILESCC(C)n1ncc(SCl)cc1=O
InChIInChI=1S/C7H9ClN2OS/c1-5(2)10-7(11)3-6(12-8)4-9-10/h3-5H,1-2H3
InChIKeyMCHBYUWALVUCJV-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.07
Rot. Bonds2

About (6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite

(6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite (PubChem CID 172614490) has the molecular formula C7H9ClN2OS and a molecular weight of 204.68 g/mol. Its IUPAC name is (6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite.

Molecular Properties

Compound Name(6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite
PubChem CID172614490
Molecular FormulaC7H9ClN2OS
Molecular Weight204.68 g/mol
Exact Mass204.01
IUPAC Name(6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite
SMILESCC(C)n1ncc(SCl)cc1=O
InChIInChI=1S/C7H9ClN2OS/c1-5(2)10-7(11)3-6(12-8)4-9-10/h3-5H,1-2H3
InChIKeyMCHBYUWALVUCJV-UHFFFAOYSA-N
XLogP2.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite?
The IUPAC name of (6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite (CID 172614490) is (6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite.
What is the SMILES notation for (6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite?
The canonical SMILES for (6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite is CC(C)n1ncc(SCl)cc1=O.
What is the InChIKey of (6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite?
The InChIKey is MCHBYUWALVUCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2OS/c1-5(2)10-7(11)3-6(12-8)4-9-10/h3-5H,1-2H3.
What are the key properties of (6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite?
(6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite has a molecular weight of 204.68 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite is sourced from PubChem (CID 172614490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).