Phosphorothioic acid, O,O-dimethyl O-(6-(1,3-dimethylbutoxy)-3-pyridazinyl) ester

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Basic information

CAS: 53605-26-8
Standard SMILES: COP(=S)(OC)Oc1ccc(OC(C)CC(C)C)nn1
InChIKey: BJJHHQUISVLXDZ-UHFFFAOYSA-N
Molecular formula: C12H21N2O4PS
Average molar mass: 320.35 g/mol
Monoisotopic mass: 320.09596533

Names & identifiers

Preferred name: Phosphorothioic acid, O,O-dimethyl O-(6-(1,3-dimethylbutoxy)-3-pyridazinyl) ester
IUPAC: dimethoxy-[6-(4-methylpentan-2-yloxy)pyridazin-3-yl]oxy-sulfanylidene-λ5-phosphane

Names & synonyms

BRN 0812658O,O-Dimethyl O-(6-(1,3-dimethylbutoxy)-3-pyridazinyl) phosphorothioate53605-26-8Phosphorothioic acid, O,O-dimethyl O-(6-(1,3-dimethylbutoxy)-3-pyridazinyl) esterRefChem:371362DTXSID70968380O,O-Dimethyl O-{6-[(4-methylpentan-2-yl)oxy]pyridazin-3-yl} phosphorothioate

Database identifiers

CAS: 53605-26-8
PubChem CID: 198313
DTXSID: DTXSID70968380

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 94.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 20
Formal charge: 0
Complexity: 325

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Compound notes

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